Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization difenoconazole_RR CONF5 gas EM64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508511/Gau-32687.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508511/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF5/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RR CONF5 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7306 1.7276 1.4041 1.4241 1.3906 1.4063 1.3603 1.3641 1.3369 1.4375 1.3417 1.31 1.3079 1.3497 1.5331 1.5254 1.532 1.5128 1.0957 1.0878 1.091 1.0897 1.0979 1.3939 1.3908 1.0906 1.0895 1.0913 1.3844 1.3831 1.0805 1.3871 1.0818 1.3839 1.0813 1.0785 1.0787 1.3896 1.3871 1.3852 1.0827 1.3847 1.0819 1.3857 1.0812 1.3856 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0295 105.6445 119.8787 121.2227 109.5992 128.9295 102.6594 102.5959 105.776 108.6859 110.2619 108.0629 113.0806 110.765 102.8338 111.9311 107.737 114.0514 110.4821 109.499 111.3564 107.8168 109.7291 110.4181 109.0262 108.4431 103.3072 108.8382 111.3904 113.4757 111.2594 108.51 123.0541 119.7336 117.0003 111.4136 111.3539 110.033 108.4091 108.0144 107.4729 121.8978 116.2682 121.8275 122.2965 119.0621 118.6173 119.4677 119.7255 120.8018 119.2253 120.7075 120.0639 121.7909 118.0155 120.1659 110.2161 123.1314 126.6524 114.926 121.8086 123.2641 122.6773 117.043 120.2291 119.6376 120.9187 119.4437 120.0226 119.6875 120.2891 120.0013 119.7894 120.2085 119.7055 120.023 120.2696 119.7919 119.8079 120.4002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -22.3009 -138.1292 100.2831 0.5659 -122.2766 117.2877 36.4274 152.6793 -84.3412 -35.1218 -156.0001 84.4033 -44.6147 137.2964 -35.8138 146.7726 175.2734 0.515 -96.4284 24.8455 142.7682 77.22 -161.5062 -43.5834 -0.614 179.4901 -174.8503 5.2538 -0.2685 179.3334 0.4133 -179.6954 -0.0849 -179.6803 -67.9466 172.3099 53.2681 177.7113 57.9678 -61.0739 53.3331 -66.4104 174.5478 -166.0708 19.3815 -47.8847 137.5677 73.5839 -100.9638 20.854 138.5301 -98.7613 142.2638 -100.0602 22.6485 -93.8945 23.7815 146.4902 61.2192 -59.9486 -179.0072 -55.0068 -176.1746 64.7668 -179.3767 59.4556 -59.6031 3.5127 -175.5214 178.1994 -0.8347 174.6614 -3.5294 -0.2105 -178.4014 -177.5204 1.6673 1.5652 -179.2472 0.5048 -178.8357 178.7033 -0.6372 -179.2904 -1.2418 1.5309 179.5794 178.355 0.2339 -2.3002 179.5787 -177.74 2.3153 -0.4062 179.6491 177.3756 -2.3045 -0.1048 -179.7849 0.4485 -179.8902 -179.6059 0.0554 0.5712 -179.9267 -179.7506 -0.2485 179.9524 0.0185 0.2925 -179.6414 179.5362 -0.5299 0.0353 179.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 739 A 712 A 1142 739 2790.2612742903 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.11D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 8.50D-07 NBFU= 709 Berny optimization. local minimum Step number 24 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00117 0.00276 0.00392 0.00584 0.00908 0.01128 0.01366 0.01572 0.02203 0.02232 0.02241 0.02256 0.02267 0.02268 0.02274 0.02274 0.02278 0.02278 0.02281 0.02282 0.02285 0.02286 0.02309 0.02313 0.02551 0.02608 0.03059 0.03287 0.04038 0.04501 0.04566 0.05037 0.05218 0.05502 0.05738 0.05764 0.05810 0.06326 0.06726 0.08018 0.08995 0.09239 0.10457 0.10951 0.11216 0.12790 0.14678 0.15218 0.15445 0.15911 0.15944 0.15964 0.15998 0.16000 0.16002 0.16011 0.16028 0.16031 0.16069 0.16316 0.19053 0.20414 0.20762 0.22024 0.22485 0.22626 0.23081 0.23295 0.23866 0.24107 0.24230 0.24682 0.24879 0.25020 0.25702 0.26700 0.29062 0.29397 0.30847 0.31638 0.32609 0.33762 0.33879 0.34223 0.34634 0.34683 0.34747 0.34855 0.34857 0.35046 0.35297 0.35737 0.35772 0.35834 0.35851 0.35858 0.35864 0.36059 0.36229 0.36417 0.38095 0.39151 0.40660 0.41489 0.42285 0.43527 0.43733 0.44233 0.44780 0.45826 0.47199 0.47775 0.47891 0.48155 0.48279 0.48509 0.48699 0.51247 0.52154 0.52920 0.54288 0.56176 0.56980 0.62759 0.69566 -5.39413474e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.32813 3.32499 2.69953 2.73402 2.66820 2.69527 2.60302 2.61291 2.57014 2.74127 2.55510 2.49857 2.49566 2.57498 2.90609 2.89929 2.89885 2.86759 2.07007 2.05407 2.06001 2.05811 2.07413 2.64913 2.64218 2.06445 2.06317 2.06773 2.62661 2.62466 2.04260 2.63170 2.04335 2.62582 2.04541 2.03741 2.03956 2.63575 2.63081 2.63061 2.04608 2.63001 2.04619 2.63016 2.04530 2.63009 2.04522 1.90178 1.83783 2.09378 2.11415 1.91037 2.25252 1.78843 1.79282 1.84480 1.88835 1.92107 1.87427 1.97788 1.95226 1.79206 1.93093 1.87069 2.00945 1.92304 1.92883 1.94465 1.88142 1.91981 1.92138 1.88178 1.91498 1.79918 1.88782 1.92855 1.98879 1.94052 1.91518 2.15313 2.08247 2.04421 1.92891 1.92947 1.92331 1.89628 1.89741 1.88753 2.13257 2.02599 2.12456 2.13327 2.06109 2.08848 2.08293 2.09694 2.10311 2.07819 2.12022 2.08466 2.12655 2.05273 2.10290 1.92573 2.13845 2.21890 2.00732 2.12411 2.15173 2.13784 2.03793 2.10574 2.08621 2.09944 2.09752 2.09165 2.07913 2.11240 2.08796 2.09917 2.09603 2.08388 2.10289 2.09640 2.08595 2.08636 2.11087 -0.30901 -2.31230 1.83287 -0.09277 -2.24579 1.93329 0.61371 2.62667 -1.49153 -0.65960 -2.77125 1.41523 -0.75133 2.43828 -0.65162 2.55195 3.04580 0.01279 -1.75609 0.35386 2.44127 1.25352 -2.91972 -0.83230 -0.01437 3.11290 -3.03621 0.09106 -0.00755 3.12636 0.00900 -3.11744 -0.00069 -3.13446 -1.19129 3.00550 0.91695 3.10806 1.02166 -1.06688 0.92756 -1.15884 3.03580 -2.96175 0.27067 -0.90026 2.33216 1.22158 -1.82919 0.45395 2.49537 -1.61254 2.55356 -1.68820 0.48708 -1.53414 0.50728 2.68256 1.05837 -1.04173 -3.12730 -0.96323 -3.06333 1.13428 3.12746 1.02736 -1.05821 0.06584 -3.06281 3.11846 -0.01019 3.05168 -0.06127 -0.00469 -3.11764 -3.10315 0.01640 0.02624 -3.13739 0.00317 -3.12184 3.11568 -0.00933 -3.11979 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-0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 3.32814 3.32499 2.69954 2.73401 2.66820 2.69527 2.60302 2.61291 2.57014 2.74127 2.55510 2.49857 2.49566 2.57498 2.90609 2.89929 2.89886 2.86759 2.07007 2.05407 2.06001 2.05811 2.07414 2.64913 2.64218 2.06445 2.06317 2.06773 2.62662 2.62466 2.04260 2.63170 2.04335 2.62583 2.04541 2.03741 2.03956 2.63575 2.63081 2.63062 2.04608 2.63001 2.04619 2.63016 2.04530 2.63009 2.04522 1.90178 1.83783 2.09378 2.11415 1.91038 2.25253 1.78842 1.79283 1.84480 1.88835 1.92107 1.87427 1.97788 1.95226 1.79206 1.93094 1.87069 2.00945 1.92304 1.92882 1.94464 1.88140 1.91982 1.92139 1.88179 1.91498 1.79918 1.88782 1.92855 1.98880 1.94052 1.91518 2.15313 2.08247 2.04421 1.92891 1.92947 1.92330 1.89628 1.89741 1.88753 2.13256 2.02599 2.12456 2.13327 2.06109 2.08848 2.08293 2.09693 2.10311 2.07819 2.12022 2.08466 2.12656 2.05273 2.10289 1.92572 2.13846 2.21890 2.00732 2.12411 2.15173 2.13784 2.03793 2.10574 2.08621 2.09944 2.09752 2.09165 2.07913 2.11240 2.08796 2.09917 2.09604 2.08388 2.10289 2.09640 2.08595 2.08636 2.11087 -0.30903 -2.31232 1.83286 -0.09275 -2.24578 1.93331 0.61372 2.62668 -1.49152 -0.65960 -2.77126 1.41524 -0.75126 2.43835 -0.65169 2.55187 3.04587 0.01278 -1.75611 0.35383 2.44124 1.25360 -2.91964 -0.83223 -0.01435 3.11290 -3.03628 0.09097 -0.00755 3.12637 0.00898 -3.11744 -0.00067 -3.13446 -1.19139 3.00543 0.91688 3.10797 1.02159 -1.06696 0.92747 -1.15891 3.03573 -2.96174 0.27067 -0.90025 2.33216 1.22159 -1.82919 0.45394 2.49537 -1.61255 2.55356 -1.68820 0.48707 -1.53415 0.50728 2.68255 1.05836 -1.04174 -3.12731 -0.96324 -3.06335 1.13426 3.12745 1.02735 -1.05822 0.06581 -3.06284 3.11844 -0.01021 3.05171 -0.06125 -0.00467 -3.11763 -3.10315 0.01640 0.02625 -3.13738 0.00316 -3.12185 3.11569 -0.00933 -3.11978 -0.02756 0.04393 3.13615 3.10744 0.01318 -0.05038 3.13854 -3.08777 0.05891 -0.01050 3.13618 3.08391 -0.05464 0.00308 -3.13547 0.00927 -3.13934 -3.13741 -0.00284 0.00549 3.14101 -3.13920 -0.00368 3.14158 -0.00072 0.00699 -3.13531 3.13418 -0.00670 -0.00136 3.14094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000421 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.196227e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7612 1.7595 1.4285 1.4468 1.412 1.4263 1.3775 1.3827 1.3601 1.4506 1.3521 1.3222 1.3206 1.3626 1.5378 1.5342 1.534 1.5175 1.0954 1.087 1.0901 1.0891 1.0976 1.4019 1.3982 1.0925 1.0918 1.0942 1.3899 1.3889 1.0809 1.3926 1.0813 1.3895 1.0824 1.0782 1.0793 1.3948 1.3922 1.3921 1.0827 1.3917 1.0828 1.3918 1.0823 1.3918 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.9641 105.3002 119.9645 121.132 109.4563 129.06 102.4693 102.721 105.6995 108.1946 110.0692 107.3875 113.324 111.8563 102.6777 110.634 107.1825 115.1332 110.1818 110.5138 111.4203 107.7972 109.997 110.0871 107.8182 109.7204 103.0853 108.1642 110.4977 113.9495 111.1836 109.7319 123.3652 119.3167 117.1248 110.5184 110.5504 110.1974 108.649 108.7137 108.1475 122.1871 116.0807 121.7284 122.2272 118.0915 119.6612 119.343 120.1457 120.4991 119.0713 121.4798 119.4422 121.8423 117.6129 120.487 110.3363 122.5241 127.1338 115.0109 121.7025 123.285 122.4893 116.7645 120.6498 119.5311 120.2891 120.1791 119.8427 119.1256 121.0315 119.6313 120.2736 120.0939 119.3977 120.4867 120.1146 119.5163 119.5398 120.9439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -17.7051 -132.485 105.0159 -5.3153 -128.6744 110.7694 35.1631 150.4971 -85.4584 -37.792 -158.7808 81.087 -43.0482 139.7032 -37.3349 146.2159 174.5113 0.7327 -100.6166 20.2744 139.8747 71.8215 -167.2874 -47.6871 -0.8233 178.3562 -173.962 5.2174 -0.4324 179.1271 0.5158 -178.6164 -0.0393 -179.591 -68.256 172.2024 52.5375 178.0786 58.537 -61.1279 53.1452 -66.3964 173.9387 -169.696 15.5081 -51.5811 133.6231 69.9912 -104.8046 26.0094 142.9743 -92.3915 146.3083 -96.7267 27.9074 -87.8999 29.0651 153.6992 60.6404 -59.6867 -179.1811 -55.1889 -175.516 64.9896 179.1905 58.8635 -60.6309 3.7725 -175.4858 178.6744 -0.5839 174.8484 -3.5104 -0.2689 -178.6277 -177.7974 0.9395 1.5037 -179.7594 0.1814 -178.8684 178.5152 -0.5346 -178.7507 -1.5799 2.5169 179.6877 178.0439 0.7562 -2.8866 179.8257 -176.9165 3.3754 -0.6019 179.69 176.6952 -3.1306 0.1766 -179.6492 0.5309 -179.871 -179.7607 -0.1626 0.3148 179.9667 -179.8628 -0.2109 179.9993 -0.0412 0.4005 -179.64 179.5754 -0.3841 -0.0778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0544478297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.246460 0.000000 4.508306 11.189951 0.000000 2.944825 10.786088 2.228691 0.000000 5.048900 5.855022 6.290412 6.423768 0.000000 4.304525 9.707258 2.916552 3.642270 6.044378 0.000000 4.245347 8.509912 3.995307 4.468516 5.403280 1.336898 0.000000 6.221188 9.981204 4.221925 5.607782 6.467758 2.173305 2.242320 0.000000 3.147292 10.178166 1.404102 1.390626 5.683427 2.453913 3.307664 4.282060 0.000000 4.973752 12.068253 1.424107 2.305735 6.935220 4.297312 5.357235 5.622350 2.302940 0.000000 3.460979 10.133548 2.387697 2.367741 6.334476 1.437471 2.417842 3.572599 1.533069 3.521515 0.000000 3.945115 11.560680 2.311794 1.406262 6.713774 4.638931 5.530422 6.352265 2.228481 1.532015 3.536397 0.000000 2.736274 8.882483 2.404583 2.433941 4.161707 2.879675 3.161287 4.367128 1.525449 3.208192 2.517051 3.005853 0.000000 5.878024 12.327739 2.434350 3.589379 6.801155 5.266531 6.196973 6.207984 3.421744 1.512831 4.754973 2.554387 3.800942 0.000000 1.730569 7.857695 3.710974 3.001816 3.651184 3.671103 3.550203 5.236340 2.567014 4.350082 3.236969 3.724016 1.393919 4.944940 0.000000 3.997052 8.834706 2.736874 3.604976 3.616189 3.282256 3.443166 4.064714 2.523082 3.576697 3.432620 3.829054 1.390832 3.679637 2.374395 0.000000 2.651804 6.704821 4.823623 4.347867 2.400481 4.596144 4.151032 5.774810 3.841221 5.453128 4.462569 4.900298 2.427946 5.771678 1.384399 2.756209 0.000000 4.491917 7.832354 4.115349 4.793530 2.352401 4.277391 4.044175 4.710061 3.812730 4.859375 4.602177 4.991116 2.429651 4.731995 2.763645 1.383146 2.401711 0.000000 3.954138 6.686546 4.981008 5.088224 1.360265 4.840949 4.358733 5.529937 4.324165 5.663638 5.020060 5.436920 2.802137 5.682291 2.393706 2.386894 1.387078 1.383865 0.000000 5.562449 10.498336 3.117224 4.500591 6.629593 1.341654 2.188756 1.307861 3.244609 4.509928 2.508001 5.243771 3.707574 5.284424 4.726616 3.681268 5.541894 4.659948 5.502247 0.000000 5.477403 8.730279 4.587152 5.519395 5.692528 2.066652 1.310009 1.349660 4.234971 6.000607 3.448084 6.433989 4.022640 6.654258 4.562090 3.874539 4.951107 4.301105 4.818457 2.074116 0.000000 5.353985 4.492912 7.267227 7.206687 1.364092 6.570576 5.703231 6.971356 6.493672 8.007567 6.915628 7.679472 5.008912 8.022105 4.248239 4.666806 2.911977 3.500068 2.357920 7.253460 5.994684 0.000000 5.192503 3.988516 7.292784 7.204717 2.416355 6.048944 4.989039 6.392744 6.412371 8.214538 6.520931 7.905646 5.054719 8.442882 4.269671 4.868655 3.135218 3.912398 2.883941 6.780615 5.256502 1.389648 0.000000 6.335875 3.985855 8.506687 8.333575 2.346370 7.942688 7.074842 8.344295 7.731016 9.138271 8.224855 8.723653 6.231852 9.058041 5.382287 5.900062 4.001356 4.684070 3.535123 8.636009 7.364527 1.387126 2.407528 0.000000 6.056972 2.698816 8.551564 8.328872 3.665137 7.069067 5.901690 7.365919 7.594329 9.498638 7.554218 9.117093 6.304847 9.793026 5.413332 6.218424 4.321248 5.296700 4.241501 7.834982 6.140145 2.398722 1.385237 2.773044 0.000000 7.067897 2.698918 9.609128 9.326508 3.621362 8.744946 7.745500 9.109041 8.738859 10.310143 9.067941 9.838688 7.285225 10.329703 6.332324 7.056050 4.990241 5.890066 4.710899 9.485315 8.017343 2.400720 2.779566 1.384671 2.404890 0.000000 6.937516 1.727554 9.623722 9.318120 4.127675 8.356869 7.232966 8.673666 8.672936 10.466161 8.765818 10.009287 7.310740 10.654573 6.339017 7.186442 5.115234 6.139477 4.988400 9.126888 7.480529 2.765363 2.399758 2.395566 1.385746 1.385610 0.000000 5.734520 13.041655 2.044364 2.851454 8.000460 4.718810 5.915441 5.994682 3.005114 1.095713 3.902119 2.173114 4.160050 2.143792 5.294738 4.563836 6.466793 5.882574 6.715154 4.796232 6.520869 9.050660 9.191119 10.204964 10.453550 11.357299 11.464254 0.000000 2.814670 9.592651 3.328228 2.617377 6.314690 2.050997 2.509720 4.194209 2.167319 4.313401 1.087820 3.974396 2.815878 5.567797 3.045026 3.934565 4.247893 4.925446 5.047942 3.322907 3.746669 6.716144 6.213436 7.980210 7.120039 8.707596 8.320478 4.731608 0.000000 4.266142 11.177136 2.580873 2.621938 7.395830 2.077341 3.236506 3.970624 2.151981 3.536990 1.090974 3.682674 3.453965 4.908912 4.238421 4.316108 5.513213 5.568427 6.070112 2.758129 4.108875 8.004530 7.602018 9.312166 8.613166 10.156308 9.837593 3.599337 1.767622 0.000000 4.529997 12.417011 3.196315 2.038299 7.699988 5.476673 6.423078 7.257281 3.151265 2.205589 4.252230 1.089710 4.043051 3.171774 4.623153 4.918009 5.812504 6.062076 6.443375 6.082600 7.370230 8.635746 8.863223 9.632007 10.034649 10.724141 10.900837 2.386460 4.600455 4.189183 0.000000 3.813042 11.064082 2.907630 2.075877 6.068795 5.140210 5.843755 6.767944 2.707608 2.184562 4.160772 1.097931 2.908374 2.613797 3.420395 3.606272 4.390852 4.552383 4.882305 5.787956 6.734425 7.081922 7.474040 8.022601 8.702322 9.182074 9.480315 3.033868 4.498656 4.524480 1.775550 0.000000 5.503979 11.475248 2.729882 3.716729 5.841076 5.274399 6.004691 6.171777 3.426448 2.163986 4.862608 2.790540 3.345730 1.090609 4.377148 3.035189 5.005236 3.887680 4.800318 5.394709 6.457954 7.100976 7.631588 8.079136 8.994226 9.378675 9.781157 3.062443 5.580514 5.244741 3.584500 2.451459 0.000000 6.677169 12.770569 2.718979 4.368063 7.198947 5.375812 6.341994 5.959725 3.954909 2.162400 5.100578 3.498632 4.355608 1.089494 5.620382 3.981583 6.391718 5.003907 6.128805 5.117474 6.597562 8.440238 8.823530 9.514882 10.187715 10.792565 11.090670 2.491606 6.031972 5.184645 4.102975 3.667979 1.768304 0.000000 6.467054 13.112442 3.369640 4.119234 7.553505 6.260574 7.213601 7.279447 4.257234 2.147282 5.614819 2.844454 4.677012 1.091338 5.691122 4.653808 6.508104 5.626813 6.482594 6.316679 7.723677 8.791464 9.296829 9.743950 10.640054 11.035048 11.436060 2.473819 6.366494 5.682255 3.125350 2.819780 1.765394 1.758415 0.000000 4.868243 9.743562 2.350866 3.867137 4.474408 3.289658 3.715828 3.734566 2.700052 3.230577 3.573159 3.913111 2.135860 3.174588 3.357774 1.080505 3.836517 2.124190 3.359485 3.302644 3.911087 5.570542 5.757269 6.798089 7.104333 7.971012 8.098928 4.111990 4.318173 4.267391 4.978914 3.855366 2.696430 3.211935 4.228965 0.000000 2.755841 6.021395 5.791318 5.026027 2.667466 5.413099 4.846064 6.642375 4.703649 6.359233 5.213528 5.631718 3.400589 6.719384 2.138226 3.837915 1.081790 3.386605 2.151977 6.448100 5.693667 2.738278 2.935863 3.590364 3.882919 4.405780 4.520767 7.354366 4.808217 6.250050 6.446070 5.078554 5.947359 7.399956 7.384766 4.918263 0.000000 5.572694 8.078119 4.725297 5.711084 2.578495 4.923927 4.676322 4.915322 4.668139 5.444917 5.427951 5.783317 3.406760 5.080846 3.844835 2.147029 3.381751 1.081288 2.140914 5.051833 4.649279 3.758162 4.273199 4.832482 5.624967 6.059449 6.388571 6.431918 5.849177 6.340369 6.855430 5.337889 4.214982 5.166405 5.969855 2.452922 4.281541 0.000000 6.117434 11.517971 2.871961 4.526228 7.367755 2.131887 3.215450 2.134887 3.397337 4.123043 2.844019 5.080704 4.152364 4.890431 5.325682 4.116462 6.247587 5.233703 6.198642 1.078507 3.131700 8.107237 7.736764 9.476403 8.840100 10.395746 10.107457 4.202262 3.818043 2.742816 5.826421 5.742923 5.200481 4.596928 5.867408 3.521233 7.198168 5.574352 0.000000 6.035775 8.089729 5.582367 6.445638 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9.583304 6.972387 4.021109 4.920743 9.918547 7.814407 4.285636 0.000000 6.286895 2.844733 8.809768 8.574881 4.549130 7.002757 5.750796 7.241410 7.812929 9.850383 7.558103 9.489359 6.654997 10.270854 5.797937 6.659599 4.887630 5.883254 4.930111 7.773098 5.952158 3.378747 2.139162 3.854234 1.081191 3.384718 2.144051 10.745634 7.058052 8.572535 10.391099 9.184290 9.548317 10.636793 11.158857 7.503898 4.484134 6.248366 8.819479 5.322652 2.454608 4.936143 0.000000 7.942077 2.846005 10.570853 10.237532 4.485624 9.806250 8.821550 10.174768 9.708600 11.206267 10.091973 10.692218 8.243705 11.165253 7.265130 8.006973 5.911231 6.812549 5.636200 10.547894 9.094201 3.380710 3.860620 2.141013 3.385027 1.081055 2.144459 12.267177 9.719757 11.179035 11.548522 9.977916 10.183390 11.648410 11.819613 8.918309 5.271197 6.933485 11.445552 8.644242 4.943242 2.471266 4.278177 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3156632 0.0846853 0.0791797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.332076 0.000000 4.588032 11.296481 0.000000 3.046502 10.947109 2.264041 0.000000 5.097808 5.907327 6.319765 6.477612 0.000000 4.271145 9.826159 2.937011 3.670723 6.119803 0.000000 4.202149 8.648013 4.078278 4.538929 5.575331 1.360059 0.000000 6.168918 9.999996 4.229921 5.641854 6.475359 2.193949 2.264586 0.000000 3.191958 10.294689 1.428532 1.411950 5.716621 2.469545 3.375266 4.293691 0.000000 5.120175 12.256899 1.446781 2.319082 7.055326 4.321233 5.460687 5.652739 2.340338 0.000000 3.452072 10.282813 2.403656 2.378295 6.402081 1.450617 2.448286 3.605943 1.537838 3.516496 0.000000 4.113906 11.738764 2.328199 1.426275 6.779741 4.671871 5.628241 6.379699 2.256251 1.534008 3.551564 0.000000 2.774392 8.979796 2.428740 2.462289 4.186333 2.916800 3.275834 4.372189 1.534238 3.294243 2.544711 3.051266 0.000000 6.124072 12.623281 2.437870 3.640104 7.040663 5.326914 6.375071 6.252234 3.495931 1.517465 4.785485 2.575505 3.967244 0.000000 1.761171 7.940367 3.751921 3.060917 3.676259 3.669441 3.596397 5.196128 2.585507 4.469456 3.247419 3.826548 1.401860 5.168721 0.000000 4.042786 8.935112 2.733694 3.614542 3.637359 3.379974 3.655801 4.125905 2.531694 3.634958 3.493459 3.822655 1.398181 3.813362 2.389019 0.000000 2.680684 6.771134 4.859677 4.405019 2.420941 4.612325 4.226769 5.733218 3.862651 5.579680 4.489491 4.996573 2.438558 6.019867 1.389944 2.771019 0.000000 4.537792 7.921067 4.118276 4.814918 2.366950 4.374598 4.266729 4.761105 3.827973 4.935644 4.668369 5.002014 2.440322 4.901679 2.778962 1.388910 2.415315 0.000000 3.989634 6.756944 4.998182 5.126575 1.377459 4.894983 4.510476 5.522682 4.340465 5.769485 5.066411 5.491280 2.809876 5.905506 2.401769 2.394858 1.392637 1.389526 0.000000 5.519533 10.544276 3.085171 4.510794 6.613387 1.352102 2.214271 1.320645 3.227676 4.488142 2.530679 5.235294 3.680760 5.256066 4.675567 3.687777 5.491405 4.660294 5.468735 0.000000 5.425900 8.805475 4.650384 5.582623 5.815139 2.091526 1.322187 1.362620 4.285908 6.093417 3.484020 6.515469 4.098520 6.808549 4.571884 4.049976 4.978562 4.485080 4.919651 2.096036 0.000000 5.400942 4.527206 7.318520 7.288955 1.382691 6.654850 5.862976 6.977637 6.548564 8.146955 7.003254 7.777655 5.052674 8.278663 4.282469 4.714914 2.935801 3.543475 2.389934 7.251910 6.099697 0.000000 5.248839 4.024728 7.356676 7.319604 2.434963 6.137839 5.132761 6.381903 6.488179 8.359614 6.631131 8.031666 5.116518 8.688193 4.316561 4.936221 3.164767 3.971154 2.920155 6.783566 5.329552 1.394777 0.000000 6.383707 4.022891 8.556301 8.408020 2.362974 8.028097 7.234351 8.358356 7.781842 9.277903 8.309251 8.816045 6.271192 9.322794 5.416665 5.939958 4.028792 4.718510 3.565383 8.638166 7.475918 1.392163 2.421425 0.000000 6.120554 2.728747 8.628173 8.463354 3.690701 7.163146 6.028254 7.354586 7.684240 9.654848 7.678490 9.263630 6.377493 10.047731 5.470166 6.295638 4.359558 5.362658 4.284769 7.849110 6.195426 2.407752 1.392061 2.790692 0.000000 7.124048 2.729034 9.673714 9.424950 3.645148 8.838953 7.897106 9.122758 8.807271 10.462803 9.170231 9.955353 7.339592 10.603174 6.378857 7.111682 5.026815 5.938366 4.750536 9.498902 8.116626 2.409021 2.795779 1.391743 2.422053 0.000000 6.996354 1.759508 9.694427 9.438254 4.148079 8.449158 7.363862 8.671075 8.753013 10.620569 8.880463 10.144929 7.373582 10.917931 6.389687 7.251635 5.150487 6.194322 5.026771 9.140531 7.549597 2.767708 2.406422 2.403254 1.391821 1.391781 0.000000 5.801659 13.175954 2.056583 2.806597 8.097936 4.662607 5.922949 5.980626 2.986092 1.095435 3.807993 2.170862 4.199328 2.160490 5.354550 4.607867 6.544483 5.947093 6.791492 4.732967 6.537966 9.155324 9.287641 10.315194 10.555430 11.472766 11.570267 0.000000 2.774317 9.771946 3.344469 2.620136 6.394995 2.061471 2.519179 4.227744 2.166711 4.310344 1.086966 3.992236 2.840353 5.615607 3.051121 3.997865 4.278328 5.000645 5.103966 3.351973 3.771428 6.820434 6.351216 8.079820 7.276488 8.829930 8.463025 4.629226 0.000000 4.272502 11.340014 2.564393 2.607995 7.451006 2.091451 3.257608 4.020515 2.139917 3.462066 1.090110 3.655608 3.465545 4.845421 4.248472 4.349184 5.536762 5.611482 6.103362 2.803828 4.146264 8.087430 7.714813 9.391529 8.746708 10.259442 9.959950 3.426613 1.780305 0.000000 4.678206 12.581903 3.238377 2.046682 7.747264 5.513872 6.507965 7.301706 3.182122 2.212625 4.269814 1.089106 4.076827 3.172691 4.704528 4.907990 5.888105 6.062265 6.480469 6.098956 7.449487 8.715041 8.976460 9.701953 10.170023 10.820175 11.021457 2.408385 4.609924 4.175866 0.000000 4.007795 11.224890 2.866088 2.082139 6.099553 5.139795 5.923663 6.740124 2.691512 2.185110 4.152311 1.097584 2.907808 2.661030 3.514362 3.527968 4.477146 4.499788 4.901113 5.722326 6.783028 7.152184 7.571569 8.091885 8.824703 9.279008 9.595466 3.052967 4.506446 4.480281 1.788299 0.000000 5.800782 11.811139 2.707551 3.785003 6.109066 5.364888 6.232489 6.220310 3.510128 2.158306 4.927066 2.804539 3.535690 1.092458 4.645947 3.169909 5.301663 4.067715 5.058138 5.367721 6.646164 7.391451 7.913648 8.375950 9.288155 9.686819 10.082762 3.068636 5.675128 5.218013 3.574052 2.478367 0.000000 6.881026 13.050914 2.700346 4.394875 7.454421 5.399897 6.488533 5.977792 4.002690 2.158200 5.092948 3.509781 4.506462 1.091783 5.817815 4.133287 6.625642 5.199033 6.359383 5.052893 6.727861 8.702370 9.057108 9.792427 10.424744 11.070722 11.344721 2.496478 6.040699 5.076194 4.104759 3.702196 1.774331 0.000000 6.739023 13.440632 3.384190 4.169123 7.818556 6.315632 7.385886 7.323504 4.331722 2.155571 5.638655 2.874609 4.845266 1.094194 5.932673 4.784394 6.781234 5.802835 6.725513 6.289570 7.874952 9.075263 9.566206 10.041317 10.921464 11.342130 11.730394 2.503621 6.406787 5.607715 3.126241 2.909656 1.777010 1.770146 0.000000 4.903634 9.858047 2.306316 3.839742 4.505200 3.409934 3.954234 3.854847 2.686880 3.226159 3.629601 3.843534 2.132256 3.210363 3.365774 1.080895 3.851793 2.140856 3.375275 3.343939 4.140376 5.630778 5.837544 6.849033 7.195192 8.038535 8.177327 4.120470 4.374669 4.289049 4.916365 3.702822 2.691897 3.292268 4.259276 0.000000 2.783508 6.065044 5.835769 5.099573 2.679174 5.408536 4.874714 6.572854 4.730525 6.501005 5.233074 5.756675 3.414059 6.989762 2.147254 3.852304 1.081296 3.396529 2.153405 6.384062 5.675084 2.738772 2.932678 3.605645 3.891310 4.427114 4.533866 7.442157 4.830372 6.273293 6.551611 5.210917 6.270253 7.649628 7.690662 4.933056 0.000000 5.619335 8.154645 4.729758 5.731132 2.575628 5.051498 4.936953 5.011912 4.690968 5.514794 5.512147 5.778949 3.423868 5.229935 3.861195 2.161182 3.390886 1.082386 2.140307 5.083960 4.889532 3.789622 4.321505 4.852540 5.680533 6.093714 6.430978 6.507300 5.941634 6.399975 6.841919 5.258599 4.351167 5.361979 6.123403 2.489100 4.283902 0.000000 6.067452 11.527205 2.758943 4.496467 7.270965 2.134982 3.238635 2.150725 3.331986 4.011424 2.855631 5.005032 4.061030 4.721253 5.233620 4.019402 6.145815 5.132423 6.088529 1.078152 3.154320 8.039590 7.690196 9.408792 8.814685 10.349118 10.074422 4.083776 3.845083 2.797710 5.795880 5.595769 5.014871 4.379170 5.707960 3.431816 7.095301 5.491740 0.000000 5.982707 8.174545 5.661247 6.519922 5.811640 3.132223 2.100682 2.153092 5.239847 7.097799 4.470502 7.467518 4.851844 7.744389 5.125222 4.705008 5.281936 4.855810 5.133164 3.137108 1.079288 5.893494 4.970300 7.219533 5.670385 7.718307 7.034250 7.588702 4.615225 5.173309 8.420575 7.653440 7.495399 7.657850 8.819645 4.886970 5.856806 5.156142 4.167131 0.000000 4.772837 4.879419 6.558635 6.642274 2.694228 5.118813 4.074071 5.334264 5.705209 7.663185 5.712672 7.435790 4.431969 8.082982 3.780023 4.288404 2.881700 3.520277 2.696736 5.751453 4.252642 2.154317 1.082738 3.401997 2.150709 3.878507 3.390041 8.536118 5.475057 6.782799 8.404061 7.096911 7.395625 8.395519 9.015852 5.139602 2.923171 3.960922 6.688913 3.923838 0.000000 6.783633 4.888246 8.748498 8.612976 2.558870 8.568113 7.903346 8.935062 8.062331 9.332041 8.764185 8.854673 6.536498 9.232209 5.752697 6.124718 4.380495 4.869967 3.814566 9.137321 8.160481 2.139622 3.394492 1.082798 3.873304 2.159426 3.393318 10.401382 8.600039 9.825826 9.711763 8.032858 8.229073 9.729798 9.869888 6.992503 4.031027 4.912526 9.823648 7.988592 4.284990 0.000000 6.362182 2.863824 8.903426 8.736849 4.579438 7.108848 5.868053 7.230837 7.924226 10.017275 7.705888 9.659471 6.745279 10.524409 5.868143 6.754322 4.933986 5.962429 4.980526 7.803335 5.990609 3.392162 2.151366 3.872991 1.082328 3.400118 2.149251 10.850918 7.244722 8.736173 10.554765 9.328505 9.841768 10.862751 11.437045 7.613679 4.496828 6.318201 8.823059 5.355865 2.481994 4.955627 0.000000 7.998154 2.864671 10.636613 10.332107 4.514179 9.900194 8.972956 10.192732 9.775677 11.362250 10.191402 10.807673 8.297490 11.447888 7.312657 8.061503 5.950991 6.860789 5.678903 10.562980 9.197157 3.393571 3.878033 2.153289 3.400230 1.082283 2.149398 12.389299 9.836788 11.278617 11.641207 10.076948 10.499426 11.940553 12.139292 8.984208 5.299821 6.967298 11.398252 8.789508 4.960765 2.499026 4.289671 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3129254 0.0824406 0.0773194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 722 723 723 723 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2761.5083869201 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537056298 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2760.3037747950 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537711185 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2766.5767795865 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0541081944 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2764.3148989925 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539627416 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2764.9486030638 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539313180 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2765.2189416976 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0539144551 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2764.8698366135 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538690772 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2764.0827763199 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538125146 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2763.4804769709 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537672099 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2763.2067871079 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537425593 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2763.1226409046 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537317937 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2763.0478462246 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537227080 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2763.0208806327 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537181247 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2762.9935159788 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537174086 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2762.9649587283 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537158591 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2762.9482250600 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537154235 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2762.9310742181 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537152121 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2762.8746116938 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537143664 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2762.8178219062 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537134543 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2762.7148808821 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537105843 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2762.5833978715 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537053899 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2762.9288781640 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537152206 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2762.5096557754 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537014114 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.13D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33158743035 -2044.56719638145 -0.235608951099 -2044.88699921283 -0.319802831384 -2044.91516061250 -0.028161399665 -2044.93745850627 -0.022297893773 -2044.93843588142 -0.000977375146 -2044.93858576463 -0.000149883207 -2044.93859569599 -0.000009931365 -2044.93859679232 -0.000001096329 -2044.93859707831 -0.000000285992 -2044.93859709358 -0.000000015272 -2044.93859709525 -0.000000001665 -2044.93859709537 -0.000000000119 -2044.93859709568 -0.000000000309 -2044.93859709545 0.000000000227 -2044.93859709544 0.000000000011 -2044.93859709570 -0.000000000265 -2044.93859710 17 2.039051949380e+03 -1.038903717323e+04 3.514839800290e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.47366826e+00 -1.33516427e+00 -2.85080423e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000465535 0.000075312 -0.015010109 -0.012398704 0.004920845 -0.006261743 0.003540917 0.010037147 0.012055280 0.002907367 0.000463966 -0.015517424 -0.001066646 -0.007134665 0.010056102 0.010908556 -0.004045215 -0.004816288 -0.014902897 -0.002510842 -0.012071129 -0.001021311 0.008279597 0.012959455 -0.009695227 0.006559461 -0.000825873 0.008043008 -0.008138809 0.001689970 0.004248334 0.000500208 -0.008082967 0.005772168 -0.011394836 0.000824356 -0.000287225 -0.001119612 0.001280247 -0.000400484 -0.002448811 0.003952799 -0.001506344 -0.000448939 0.004444113 0.002929286 0.001032286 0.005192162 -0.003495921 -0.002292059 -0.002971774 0.000739055 -0.000239752 0.005093722 0.006235146 0.002438400 -0.002083690 0.016432071 -0.002086904 0.004296025 -0.015114616 0.008302204 0.005888898 -0.005876166 0.001473294 -0.004106015 0.003739272 0.004182565 0.000258575 -0.000870817 -0.004593768 0.002393626 0.000873536 0.005209174 -0.001931043 -0.003843872 -0.004007056 0.000367582 0.005565629 -0.002066992 0.002893381 -0.000301887 0.001299474 -0.000630019 -0.000674943 -0.001571565 0.000319575 0.000673937 -0.001806338 0.001287599 0.000081321 0.000691857 -0.000750814 -0.001552968 0.000892204 0.000299185 -0.001666520 0.000633008 -0.000567307 0.000424593 0.001919483 0.000901565 0.001461432 -0.001740849 -0.000770082 0.001761672 0.000293595 -0.000919048 -0.000500337 0.000341824 0.000706895 -0.001487425 -0.000242952 0.000547409 0.000037587 -0.001045708 -0.000592754 -0.000614376 0.000218299 0.000027256 0.000844041 -0.001001779 0.000414903 0.001350609 -0.000497538 0.000561197 -0.000570782 0.000890483 -0.000520355 -0.001185604 -0.000219700 -0.000283442 0.016432071 0.005125611 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94268257236 -2044.94354545913 -0.000862886770 -2044.94354518935 0.000000269786 -2044.94355324177 -0.000008052424 -2044.94355355548 -0.000000313716 -2044.94355366110 -0.000000105611 -2044.94355368111 -0.000000020011 -2044.94355368231 -0.000000001207 -2044.94355368246 -0.000000000143 -2044.94355368246 -0.000000000009 -2044.94355368221 0.000000000251 -2044.94355368252 -0.000000000311 -2044.94355368 12 2.038245517407e+03 -1.033296335435e+04 3.487318328895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT287337S Mon Jul 5 13:46:53 2021 -1.54777813e+00 -1.42808924e+00 -3.20842437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9435537 3.638E-9 1.452E-6 9.5531991,-2.6241634,-6.9290357,-4.4570067,-0.9954807,-6.0910817 C01[X(C19H17Cl2N3O3)] 1.5367612 -1.4497499 0.273105 0.000000788 0.000000032 -0.000000312 0.000000500 -0.000001035 0.000000171 0.000001101 0.000000798 0.000001614 -0.000000651 0.000000948 -0.000000208 0.000002556 0.000000114 -0.000000835 -0.000003229 -0.000004595 0.000003089 -0.000003026 -0.000002269 -0.000004698 -0.000001083 0.000000129 0.000002463 0.000002050 0.000000163 -0.000001817 -0.000000212 -0.000001159 0.000002252 0.000000566 -0.000000465 -0.000000505 0.000000983 0.000001624 -0.000000151 -0.000003127 -0.000000184 -0.000000104 -0.000000530 0.000001426 -0.000000559 0.000000695 0.000000608 -0.000000930 0.000000142 0.000000942 0.000000131 0.000000696 -0.000000491 0.000002473 0.000001643 0.000000202 0.000000051 -0.000003789 -0.000001153 0.000000495 0.000007874 0.000000927 -0.000001820 -0.000001959 0.000003636 -0.000000879 -0.000000245 0.000000451 -0.000000271 0.000000140 -0.000000296 0.000000393 -0.000001280 -0.000000189 -0.000000158 -0.000000510 -0.000000880 -0.000000220 0.000002344 -0.000001907 0.000001187 -0.000001470 0.000002152 -0.000001390 0.000000237 0.000001016 0.000000030 -0.000000227 0.000001191 0.000000145 0.000000798 -0.000000392 -0.000000733 -0.000000709 -0.000000437 -0.000000175 -0.000000465 -0.000000962 0.000000567 -0.000000077 0.000000080 0.000000632 0.000000253 0.000000733 0.000000426 0.000000417 -0.000000114 0.000000020 0.000000272 0.000000361 0.000000033 0.000000224 -0.000000371 -0.000000609 0.000000152 0.000000427 0.000000459 -0.000001316 0.000000113 0.000000595 -0.000000218 -0.000000340 -0.000000647 -0.000000540 0.000000223 -0.000000398 -0.000000098 -0.000000363 0.000000274 0.000000384 -0.000000045 -0.000000217 -0.000000058 -0.000000652 0.000000137 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization difenoconazole_RR CONF5 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7612 1.7595 1.4285 1.4468 1.412 1.4263 1.3775 1.3827 1.3601 1.4506 1.3521 1.3222 1.3206 1.3626 1.5378 1.5342 1.534 1.5175 1.0954 1.087 1.0901 1.0891 1.0976 1.4019 1.3982 1.0925 1.0918 1.0942 1.3899 1.3889 1.0809 1.3926 1.0813 1.3895 1.0824 1.0782 1.0793 1.3948 1.3922 1.3921 1.0827 1.3917 1.0828 1.3918 1.0823 1.3918 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -17.7051 -132.485 105.0159 -5.3153 -128.6744 110.7694 35.1631 150.4971 -85.4584 -37.792 -158.7808 81.087 -43.0482 139.7032 -37.3349 146.2159 174.5113 0.7327 -100.6166 20.2744 139.8747 71.8215 -167.2874 -47.6871 -0.8233 178.3562 -173.962 5.2174 -0.4324 179.1271 0.5158 -178.6164 -0.0393 -179.591 -68.256 172.2024 52.5375 178.0786 58.537 -61.1279 53.1452 -66.3964 173.9387 -169.696 15.5081 -51.5811 133.6231 69.9912 -104.8046 26.0094 142.9743 -92.3915 146.3083 -96.7267 27.9074 -87.8999 29.0651 153.6992 60.6404 -59.6867 -179.1811 -55.1889 -175.516 64.9896 179.1905 58.8635 -60.6309 3.7725 -175.4858 178.6744 -0.5839 174.8484 -3.5104 -0.2689 -178.6277 -177.7974 0.9395 1.5037 -179.7594 0.1814 -178.8684 178.5152 -0.5346 -178.7507 -1.5799 2.5169 179.6877 178.0439 0.7562 -2.8866 179.8257 -176.9165 3.3754 -0.6019 179.69 176.6952 -3.1306 0.1766 -179.6492 0.5309 -179.871 -179.7607 -0.1626 0.3148 179.9667 -179.8628 -0.2109 179.9993 -0.0412 0.4005 -179.64 179.5754 -0.3841 -0.0778 179.9627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00058 0.00106 0.00267 0.00301 0.00457 0.00771 0.00859 0.00975 0.01093 0.01524 0.01706 0.01740 0.01781 0.01817 0.01885 0.02069 0.02158 0.02279 0.02334 0.02392 0.02447 0.02632 0.02678 0.02735 0.02889 0.02930 0.03155 0.03550 0.03617 0.03662 0.04252 0.04271 0.04481 0.04635 0.04666 0.05135 0.05314 0.05786 0.05897 0.07012 0.07247 0.07916 0.08567 0.09126 0.10348 0.10529 0.10770 0.10889 0.10896 0.11379 0.11567 0.11571 0.11610 0.11680 0.11890 0.12147 0.12370 0.12452 0.14196 0.14908 0.15629 0.15994 0.16092 0.17428 0.17647 0.17795 0.18283 0.19296 0.19502 0.19547 0.20757 0.21238 0.21383 0.21897 0.22656 0.23426 0.24126 0.24453 0.24848 0.25055 0.25429 0.25791 0.27759 0.28098 0.28524 0.29469 0.30789 0.31234 0.31562 0.32591 0.32952 0.33346 0.33597 0.33782 0.34048 0.34255 0.34334 0.34870 0.35257 0.35878 0.35956 0.36123 0.36203 0.36237 0.36319 0.36488 0.36633 0.36912 0.37266 0.38263 0.38736 0.40715 0.41212 0.41329 0.43022 0.45474 0.45972 0.46203 0.46486 0.46783 0.48899 0.50980 0.50993 0.52246 0.52714 0.60067 Angle between quadratic step and forces= 71.14 degrees. 1 2 0.00010603 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.32813 3.32498 2.69954 2.73402 2.66819 2.69527 2.60301 2.61291 2.57014 2.74127 2.55510 2.49858 2.49567 2.57498 2.90608 2.89930 2.89886 2.86759 2.07007 2.05407 2.06001 2.05811 2.07414 2.64913 2.64218 2.06445 2.06317 2.06773 2.62662 2.62466 2.04260 2.63170 2.04335 2.62583 2.04541 2.03741 2.03956 2.63575 2.63081 2.63062 2.04608 2.63001 2.04619 2.63016 2.04530 2.63009 2.04522 1.90178 1.83783 2.09378 2.11415 1.91038 2.25253 1.78842 1.79282 1.84480 1.88835 1.92107 1.87427 1.97787 1.95226 1.79206 1.93094 1.87068 2.00945 1.92304 1.92883 1.94464 1.88140 1.91982 1.92139 1.88179 1.91498 1.79918 1.88782 1.92855 1.98880 1.94052 1.91518 2.15313 2.08246 2.04422 1.92891 1.92947 1.92330 1.89628 1.89741 1.88753 2.13256 2.02600 2.12456 2.13327 2.06108 2.08848 2.08293 2.09693 2.10311 2.07819 2.12022 2.08466 2.12656 2.05273 2.10289 1.92572 2.13846 2.21890 2.00732 2.12411 2.15173 2.13784 2.03793 2.10574 2.08621 2.09944 2.09752 2.09165 2.07914 2.11240 2.08796 2.09916 2.09604 2.08389 2.10289 2.09639 2.08596 2.08636 2.11086 -0.30906 -2.31235 1.83282 -0.09273 -2.24575 1.93333 0.61374 2.62670 -1.49150 -0.65960 -2.77126 1.41523 -0.75129 2.43832 -0.65168 2.55189 3.04590 0.01277 -1.75613 0.35381 2.44123 1.25362 -2.91962 -0.83220 -0.01434 3.11289 -3.03631 0.09092 -0.00755 3.12638 0.00898 -3.11743 -0.00067 -3.13446 -1.19135 3.00546 0.91691 3.10800 1.02162 -1.06693 0.92750 -1.15888 3.03575 -2.96174 0.27067 -0.90025 2.33216 1.22160 -1.82918 0.45393 2.49536 -1.61256 2.55355 -1.68821 0.48706 -1.53416 0.50727 2.68254 1.05836 -1.04175 -3.12732 -0.96325 -3.06336 1.13426 3.12745 1.02734 -1.05823 0.06581 -3.06285 3.11844 -0.01022 3.05172 -0.06124 -0.00467 -3.11763 -3.10315 0.01640 0.02625 -3.13738 0.00316 -3.12185 3.11569 -0.00932 -3.11977 -0.02756 0.04394 3.13615 3.10743 0.01318 -0.05040 3.13854 -3.08777 0.05892 -0.01051 3.13618 3.08391 -0.05464 0.00308 -3.13547 0.00927 -3.13934 -3.13742 -0.00284 0.00549 3.14101 -3.13920 -0.00368 3.14158 -0.00072 0.00699 -3.13531 3.13418 -0.00670 -0.00136 3.14094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000404 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.738976e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7612 1.7595 1.4285 1.4468 1.412 1.4263 1.3775 1.3827 1.3601 1.4506 1.3521 1.3222 1.3206 1.3626 1.5378 1.5342 1.534 1.5175 1.0954 1.087 1.0901 1.0891 1.0976 1.4019 1.3982 1.0925 1.0918 1.0942 1.3899 1.3889 1.0809 1.3926 1.0813 1.3895 1.0824 1.0782 1.0793 1.3948 1.3922 1.3921 1.0827 1.3917 1.0828 1.3918 1.0823 1.3918 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.9641 105.3002 119.9645 121.132 109.4563 129.06 102.4693 102.721 105.6995 108.1946 110.0692 107.3875 113.324 111.8563 102.6777 110.634 107.1825 115.1332 110.1818 110.5138 111.4203 107.7972 109.997 110.0871 107.8182 109.7204 103.0853 108.1642 110.4977 113.9495 111.1836 109.7319 123.3652 119.3167 117.1248 110.5184 110.5504 110.1974 108.649 108.7137 108.1475 122.1871 116.0807 121.7284 122.2272 118.0915 119.6612 119.343 120.1457 120.4991 119.0713 121.4798 119.4422 121.8423 117.6129 120.487 110.3363 122.5241 127.1338 115.0109 121.7025 123.285 122.4893 116.7645 120.6498 119.5311 120.2891 120.1791 119.8427 119.1256 121.0315 119.6313 120.2736 120.0939 119.3977 120.4867 120.1146 119.5163 119.5398 120.9439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -17.7051 -132.485 105.0159 -5.3153 -128.6744 110.7694 35.1631 150.4971 -85.4584 -37.792 -158.7808 81.087 -43.0482 139.7032 -37.3349 146.2159 174.5113 0.7327 -100.6166 20.2744 139.8747 71.8215 -167.2874 -47.6871 -0.8233 178.3562 -173.962 5.2174 -0.4324 179.1271 0.5158 -178.6164 -0.0393 -179.591 -68.256 172.2024 52.5375 178.0786 58.537 -61.1279 53.1452 -66.3964 173.9387 -169.696 15.5081 -51.5811 133.6231 69.9912 -104.8046 26.0094 142.9743 -92.3915 146.3083 -96.7267 27.9074 -87.8999 29.0651 153.6992 60.6404 -59.6867 -179.1811 -55.1889 -175.516 64.9896 179.1905 58.8635 -60.6309 3.7725 -175.4858 178.6744 -0.5839 174.8484 -3.5104 -0.2689 -178.6277 -177.7974 0.9395 1.5037 -179.7594 0.1814 -178.8684 178.5152 -0.5346 -178.7507 -1.5799 2.5169 179.6877 178.0439 0.7562 -2.8866 179.8257 -176.9165 3.3754 -0.6019 179.69 176.6952 -3.1306 0.1766 -179.6492 0.5309 -179.871 -179.7607 -0.1626 0.3148 179.9667 -179.8628 -0.2109 179.9993 -0.0412 0.4005 -179.64 179.5754 -0.3841 -0.0778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2762.5096557754 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537014114 0.000000 8.332076 0.000000 4.588032 11.296481 0.000000 3.046502 10.947109 2.264041 0.000000 5.097808 5.907327 6.319765 6.477612 0.000000 4.271145 9.826159 2.937011 3.670723 6.119803 0.000000 4.202149 8.648013 4.078278 4.538929 5.575331 1.360059 0.000000 6.168918 9.999996 4.229921 5.641854 6.475359 2.193949 2.264586 0.000000 3.191958 10.294689 1.428532 1.411950 5.716621 2.469545 3.375266 4.293691 0.000000 5.120175 12.256899 1.446781 2.319082 7.055326 4.321233 5.460687 5.652739 2.340338 0.000000 3.452072 10.282813 2.403656 2.378295 6.402081 1.450617 2.448286 3.605943 1.537838 3.516496 0.000000 4.113906 11.738764 2.328199 1.426275 6.779741 4.671871 5.628241 6.379699 2.256251 1.534008 3.551564 0.000000 2.774392 8.979796 2.428740 2.462289 4.186333 2.916800 3.275834 4.372189 1.534238 3.294243 2.544711 3.051266 0.000000 6.124072 12.623281 2.437870 3.640104 7.040663 5.326914 6.375071 6.252234 3.495931 1.517465 4.785485 2.575505 3.967244 0.000000 1.761171 7.940367 3.751921 3.060917 3.676259 3.669441 3.596397 5.196128 2.585507 4.469456 3.247419 3.826548 1.401860 5.168721 0.000000 4.042786 8.935112 2.733694 3.614542 3.637359 3.379974 3.655801 4.125905 2.531694 3.634958 3.493459 3.822655 1.398181 3.813362 2.389019 0.000000 2.680684 6.771134 4.859677 4.405019 2.420941 4.612325 4.226769 5.733218 3.862651 5.579680 4.489491 4.996573 2.438558 6.019867 1.389944 2.771019 0.000000 4.537792 7.921067 4.118276 4.814918 2.366950 4.374598 4.266729 4.761105 3.827973 4.935644 4.668369 5.002014 2.440322 4.901679 2.778962 1.388910 2.415315 0.000000 3.989634 6.756944 4.998182 5.126575 1.377459 4.894983 4.510476 5.522682 4.340465 5.769485 5.066411 5.491280 2.809876 5.905506 2.401769 2.394858 1.392637 1.389526 0.000000 5.519533 10.544276 3.085171 4.510794 6.613387 1.352102 2.214271 1.320645 3.227676 4.488142 2.530679 5.235294 3.680760 5.256066 4.675567 3.687777 5.491405 4.660294 5.468735 0.000000 5.425900 8.805475 4.650384 5.582623 5.815139 2.091526 1.322187 1.362620 4.285908 6.093417 3.484020 6.515469 4.098520 6.808549 4.571884 4.049976 4.978562 4.485080 4.919651 2.096036 0.000000 5.400942 4.527206 7.318520 7.288955 1.382691 6.654850 5.862976 6.977637 6.548564 8.146955 7.003254 7.777655 5.052674 8.278663 4.282469 4.714914 2.935801 3.543475 2.389934 7.251910 6.099697 0.000000 5.248839 4.024728 7.356676 7.319604 2.434963 6.137839 5.132761 6.381903 6.488179 8.359614 6.631131 8.031666 5.116518 8.688193 4.316561 4.936221 3.164767 3.971154 2.920155 6.783566 5.329552 1.394777 0.000000 6.383707 4.022891 8.556301 8.408020 2.362974 8.028097 7.234351 8.358356 7.781842 9.277903 8.309251 8.816045 6.271192 9.322794 5.416665 5.939958 4.028792 4.718510 3.565383 8.638166 7.475918 1.392163 2.421425 0.000000 6.120554 2.728747 8.628173 8.463354 3.690701 7.163146 6.028254 7.354586 7.684240 9.654848 7.678490 9.263630 6.377493 10.047731 5.470166 6.295638 4.359558 5.362658 4.284769 7.849110 6.195426 2.407752 1.392061 2.790692 0.000000 7.124048 2.729034 9.673714 9.424950 3.645148 8.838953 7.897106 9.122758 8.807271 10.462803 9.170231 9.955353 7.339592 10.603174 6.378857 7.111682 5.026815 5.938366 4.750536 9.498902 8.116626 2.409021 2.795779 1.391743 2.422053 0.000000 6.996354 1.759508 9.694427 9.438254 4.148079 8.449158 7.363862 8.671075 8.753013 10.620569 8.880463 10.144929 7.373582 10.917931 6.389687 7.251635 5.150487 6.194322 5.026771 9.140531 7.549597 2.767708 2.406422 2.403254 1.391821 1.391781 0.000000 5.801659 13.175954 2.056583 2.806597 8.097936 4.662607 5.922949 5.980626 2.986092 1.095435 3.807993 2.170862 4.199328 2.160490 5.354550 4.607867 6.544483 5.947093 6.791492 4.732967 6.537966 9.155324 9.287641 10.315194 10.555430 11.472766 11.570267 0.000000 2.774317 9.771946 3.344469 2.620136 6.394995 2.061471 2.519179 4.227744 2.166711 4.310344 1.086966 3.992236 2.840353 5.615607 3.051121 3.997865 4.278328 5.000645 5.103966 3.351973 3.771428 6.820434 6.351216 8.079820 7.276488 8.829930 8.463025 4.629226 0.000000 4.272502 11.340014 2.564393 2.607995 7.451006 2.091451 3.257608 4.020515 2.139917 3.462066 1.090110 3.655608 3.465545 4.845421 4.248472 4.349184 5.536762 5.611482 6.103362 2.803828 4.146264 8.087430 7.714813 9.391529 8.746708 10.259442 9.959950 3.426613 1.780305 0.000000 4.678206 12.581903 3.238377 2.046682 7.747264 5.513872 6.507965 7.301706 3.182122 2.212625 4.269814 1.089106 4.076827 3.172691 4.704528 4.907990 5.888105 6.062265 6.480469 6.098956 7.449487 8.715041 8.976460 9.701953 10.170023 10.820175 11.021457 2.408385 4.609924 4.175866 0.000000 4.007795 11.224890 2.866088 2.082139 6.099553 5.139795 5.923663 6.740124 2.691512 2.185110 4.152311 1.097584 2.907808 2.661030 3.514362 3.527968 4.477146 4.499788 4.901113 5.722326 6.783028 7.152184 7.571569 8.091885 8.824703 9.279008 9.595466 3.052967 4.506446 4.480281 1.788299 0.000000 5.800782 11.811139 2.707551 3.785003 6.109066 5.364888 6.232489 6.220310 3.510128 2.158306 4.927066 2.804539 3.535690 1.092458 4.645947 3.169909 5.301663 4.067715 5.058138 5.367721 6.646164 7.391451 7.913648 8.375950 9.288155 9.686819 10.082762 3.068636 5.675128 5.218013 3.574052 2.478367 0.000000 6.881026 13.050914 2.700346 4.394875 7.454421 5.399897 6.488533 5.977792 4.002690 2.158200 5.092948 3.509781 4.506462 1.091783 5.817815 4.133287 6.625642 5.199033 6.359383 5.052893 6.727861 8.702370 9.057108 9.792427 10.424744 11.070722 11.344721 2.496478 6.040699 5.076194 4.104759 3.702196 1.774331 0.000000 6.739023 13.440632 3.384190 4.169123 7.818556 6.315632 7.385886 7.323504 4.331722 2.155571 5.638655 2.874609 4.845266 1.094194 5.932673 4.784394 6.781234 5.802835 6.725513 6.289570 7.874952 9.075263 9.566206 10.041317 10.921464 11.342130 11.730394 2.503621 6.406787 5.607715 3.126241 2.909656 1.777010 1.770146 0.000000 4.903634 9.858047 2.306316 3.839742 4.505200 3.409934 3.954234 3.854847 2.686880 3.226159 3.629601 3.843534 2.132256 3.210363 3.365774 1.080895 3.851793 2.140856 3.375275 3.343939 4.140376 5.630778 5.837544 6.849033 7.195192 8.038535 8.177327 4.120470 4.374669 4.289049 4.916365 3.702822 2.691897 3.292268 4.259276 0.000000 2.783508 6.065044 5.835769 5.099573 2.679174 5.408536 4.874714 6.572854 4.730525 6.501005 5.233074 5.756675 3.414059 6.989762 2.147254 3.852304 1.081296 3.396529 2.153405 6.384062 5.675084 2.738772 2.932678 3.605645 3.891310 4.427114 4.533866 7.442157 4.830372 6.273293 6.551611 5.210917 6.270253 7.649628 7.690662 4.933056 0.000000 5.619335 8.154645 4.729758 5.731132 2.575628 5.051498 4.936953 5.011912 4.690968 5.514794 5.512147 5.778949 3.423868 5.229935 3.861195 2.161182 3.390886 1.082386 2.140307 5.083960 4.889532 3.789622 4.321505 4.852540 5.680533 6.093714 6.430978 6.507300 5.941634 6.399975 6.841919 5.258599 4.351167 5.361979 6.123403 2.489100 4.283902 0.000000 6.067452 11.527205 2.758943 4.496467 7.270965 2.134982 3.238635 2.150725 3.331986 4.011424 2.855631 5.005032 4.061030 4.721253 5.233620 4.019402 6.145815 5.132423 6.088529 1.078152 3.154320 8.039590 7.690196 9.408792 8.814685 10.349118 10.074422 4.083776 3.845083 2.797710 5.795880 5.595769 5.014871 4.379170 5.707960 3.431816 7.095301 5.491740 0.000000 5.982707 8.174545 5.661247 6.519922 5.811640 3.132223 2.100682 2.153092 5.239847 7.097799 4.470502 7.467518 4.851844 7.744389 5.125222 4.705008 5.281936 4.855810 5.133164 3.137108 1.079288 5.893494 4.970300 7.219533 5.670385 7.718307 7.034250 7.588702 4.615225 5.173309 8.420575 7.653440 7.495399 7.657850 8.819645 4.886970 5.856806 5.156142 4.167131 0.000000 4.772837 4.879419 6.558635 6.642274 2.694228 5.118813 4.074071 5.334264 5.705209 7.663185 5.712672 7.435790 4.431969 8.082982 3.780023 4.288404 2.881700 3.520277 2.696736 5.751453 4.252642 2.154317 1.082738 3.401997 2.150709 3.878507 3.390041 8.536118 5.475057 6.782799 8.404061 7.096911 7.395625 8.395519 9.015852 5.139602 2.923171 3.960922 6.688913 3.923838 0.000000 6.783633 4.888246 8.748498 8.612976 2.558870 8.568113 7.903346 8.935062 8.062331 9.332041 8.764185 8.854673 6.536498 9.232209 5.752697 6.124718 4.380495 4.869967 3.814566 9.137321 8.160481 2.139622 3.394492 1.082798 3.873304 2.159426 3.393318 10.401382 8.600039 9.825826 9.711763 8.032858 8.229073 9.729798 9.869888 6.992503 4.031027 4.912526 9.823648 7.988592 4.284990 0.000000 6.362182 2.863824 8.903426 8.736849 4.579438 7.108848 5.868053 7.230837 7.924226 10.017275 7.705888 9.659471 6.745279 10.524409 5.868143 6.754322 4.933986 5.962429 4.980526 7.803335 5.990609 3.392162 2.151366 3.872991 1.082328 3.400118 2.149251 10.850918 7.244722 8.736173 10.554765 9.328505 9.841768 10.862751 11.437045 7.613679 4.496828 6.318201 8.823059 5.355865 2.481994 4.955627 0.000000 7.998154 2.864671 10.636613 10.332107 4.514179 9.900194 8.972956 10.192732 9.775677 11.362250 10.191402 10.807673 8.297490 11.447888 7.312657 8.061503 5.950991 6.860789 5.678903 10.562980 9.197157 3.393571 3.878033 2.153289 3.400230 1.082283 2.149398 12.389299 9.836788 11.278617 11.641207 10.076948 10.499426 11.940553 12.139292 8.984208 5.299821 6.967298 11.398252 8.789508 4.960765 2.499026 4.289671 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3129254 0.0824406 0.0773194 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.13D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 721 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94355368240 -2044.94355368 1 2.038245517425e+03 -1.033296335462e+04 3.487318329147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.55% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.46D+02 8.90D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 8.61D+01 1.34D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 7.79D-01 6.05D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 4.72D-03 3.71D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.48D-05 2.05D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.57D-08 1.00D-05. 60 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 3.49D-11 3.85D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 4.26D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 851 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.780 10.753 226.832 12.182 3.397 231.943 485.165 2.215 349.173 20.969 5.117 406.182 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT169227.600S Mon Jul 5 16:43:15 2021 -1.54777787e+00 -1.42808933e+00 -3.20842630e-01 3.64779774e+02 1.07529777e+01 2.26831721e+02 1.21818778e+01 3.39746594e+00 2.31943141e+02 -4.0057 -2.9744 0.0016 0.0019 0.0022 0.6109 5.6420 21.1514 28.3595 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4697 21.1413 28.3492 32.0676 33.2845 53.9385 55.6890 73.7486 92.2354 112.7928 139.1843 162.2861 171.1569 199.4287 214.2593 229.4446 244.6034 249.9555 302.1626 311.4820 326.2891 336.6517 358.5039 370.3889 386.8171 409.1093 426.4053 447.7944 448.6373 464.8127 472.6047 514.4884 533.2243 584.7724 600.3444 634.3712 642.3002 655.9732 668.2871 687.6114 693.0971 709.6096 722.5147 748.3601 756.9792 780.9968 824.6071 826.6942 842.0691 847.3329 856.0404 861.1183 893.8382 894.6753 897.1429 929.0656 934.1065 956.4713 960.0161 972.7466 975.1134 986.4500 1012.8514 1027.7487 1030.1432 1049.8069 1053.3521 1085.5580 1093.9750 1099.9643 1134.2026 1137.4219 1159.2006 1159.5396 1166.6830 1183.1975 1191.4030 1194.0983 1217.9563 1224.9571 1249.6932 1257.4177 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF5/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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8.359614 6.631131 8.031666 5.116518 8.688193 4.316561 4.936221 3.164767 3.971154 2.920155 6.783566 5.329552 1.394777 0.000000 6.383707 4.022891 8.556301 8.408020 2.362974 8.028097 7.234351 8.358356 7.781842 9.277903 8.309251 8.816045 6.271192 9.322794 5.416665 5.939958 4.028792 4.718510 3.565383 8.638166 7.475918 1.392163 2.421425 0.000000 6.120554 2.728747 8.628173 8.463354 3.690701 7.163146 6.028254 7.354586 7.684240 9.654848 7.678490 9.263630 6.377493 10.047731 5.470166 6.295638 4.359558 5.362658 4.284769 7.849110 6.195426 2.407752 1.392061 2.790692 0.000000 7.124048 2.729034 9.673714 9.424950 3.645148 8.838953 7.897106 9.122758 8.807271 10.462803 9.170231 9.955353 7.339592 10.603174 6.378857 7.111682 5.026815 5.938366 4.750536 9.498902 8.116626 2.409021 2.795779 1.391743 2.422053 0.000000 6.996354 1.759508 9.694427 9.438254 4.148079 8.449158 7.363862 8.671075 8.753013 10.620569 8.880463 10.144929 7.373582 10.917931 6.389687 7.251635 5.150487 6.194322 5.026771 9.140531 7.549597 2.767708 2.406422 2.403254 1.391821 1.391781 0.000000 5.801659 13.175954 2.056583 2.806597 8.097936 4.662607 5.922949 5.980626 2.986092 1.095435 3.807993 2.170862 4.199328 2.160490 5.354550 4.607867 6.544483 5.947093 6.791492 4.732967 6.537966 9.155324 9.287641 10.315194 10.555430 11.472766 11.570267 0.000000 2.774317 9.771946 3.344469 2.620136 6.394995 2.061471 2.519179 4.227744 2.166711 4.310344 1.086966 3.992236 2.840353 5.615607 3.051121 3.997865 4.278328 5.000645 5.103966 3.351973 3.771428 6.820434 6.351216 8.079820 7.276488 8.829930 8.463025 4.629226 0.000000 4.272502 11.340014 2.564393 2.607995 7.451006 2.091451 3.257608 4.020515 2.139917 3.462066 1.090110 3.655608 3.465545 4.845421 4.248472 4.349184 5.536762 5.611482 6.103362 2.803828 4.146264 8.087430 7.714813 9.391529 8.746708 10.259442 9.959950 3.426613 1.780305 0.000000 4.678206 12.581903 3.238377 2.046682 7.747264 5.513872 6.507965 7.301706 3.182122 2.212625 4.269814 1.089106 4.076827 3.172691 4.704528 4.907990 5.888105 6.062265 6.480469 6.098956 7.449487 8.715041 8.976460 9.701953 10.170023 10.820175 11.021457 2.408385 4.609924 4.175866 0.000000 4.007795 11.224890 2.866088 2.082139 6.099553 5.139795 5.923663 6.740124 2.691512 2.185110 4.152311 1.097584 2.907808 2.661030 3.514362 3.527968 4.477146 4.499788 4.901113 5.722326 6.783028 7.152184 7.571569 8.091885 8.824703 9.279008 9.595466 3.052967 4.506446 4.480281 1.788299 0.000000 5.800782 11.811139 2.707551 3.785003 6.109066 5.364888 6.232489 6.220310 3.510128 2.158306 4.927066 2.804539 3.535690 1.092458 4.645947 3.169909 5.301663 4.067715 5.058138 5.367721 6.646164 7.391451 7.913648 8.375950 9.288155 9.686819 10.082762 3.068636 5.675128 5.218013 3.574052 2.478367 0.000000 6.881026 13.050914 2.700346 4.394875 7.454421 5.399897 6.488533 5.977792 4.002690 2.158200 5.092948 3.509781 4.506462 1.091783 5.817815 4.133287 6.625642 5.199033 6.359383 5.052893 6.727861 8.702370 9.057108 9.792427 10.424744 11.070722 11.344721 2.496478 6.040699 5.076194 4.104759 3.702196 1.774331 0.000000 6.739023 13.440632 3.384190 4.169123 7.818556 6.315632 7.385886 7.323504 4.331722 2.155571 5.638655 2.874609 4.845266 1.094194 5.932673 4.784394 6.781234 5.802835 6.725513 6.289570 7.874952 9.075263 9.566206 10.041317 10.921464 11.342130 11.730394 2.503621 6.406787 5.607715 3.126241 2.909656 1.777010 1.770146 0.000000 4.903634 9.858047 2.306316 3.839742 4.505200 3.409934 3.954234 3.854847 2.686880 3.226159 3.629601 3.843534 2.132256 3.210363 3.365774 1.080895 3.851793 2.140856 3.375275 3.343939 4.140376 5.630778 5.837544 6.849033 7.195192 8.038535 8.177327 4.120470 4.374669 4.289049 4.916365 3.702822 2.691897 3.292268 4.259276 0.000000 2.783508 6.065044 5.835769 5.099573 2.679174 5.408536 4.874714 6.572854 4.730525 6.501005 5.233074 5.756675 3.414059 6.989762 2.147254 3.852304 1.081296 3.396529 2.153405 6.384062 5.675084 2.738772 2.932678 3.605645 3.891310 4.427114 4.533866 7.442157 4.830372 6.273293 6.551611 5.210917 6.270253 7.649628 7.690662 4.933056 0.000000 5.619335 8.154645 4.729758 5.731132 2.575628 5.051498 4.936953 5.011912 4.690968 5.514794 5.512147 5.778949 3.423868 5.229935 3.861195 2.161182 3.390886 1.082386 2.140307 5.083960 4.889532 3.789622 4.321505 4.852540 5.680533 6.093714 6.430978 6.507300 5.941634 6.399975 6.841919 5.258599 4.351167 5.361979 6.123403 2.489100 4.283902 0.000000 6.067452 11.527205 2.758943 4.496467 7.270965 2.134982 3.238635 2.150725 3.331986 4.011424 2.855631 5.005032 4.061030 4.721253 5.233620 4.019402 6.145815 5.132423 6.088529 1.078152 3.154320 8.039590 7.690196 9.408792 8.814685 10.349118 10.074422 4.083776 3.845083 2.797710 5.795880 5.595769 5.014871 4.379170 5.707960 3.431816 7.095301 5.491740 0.000000 5.982707 8.174545 5.661247 6.519922 5.811640 3.132223 2.100682 2.153092 5.239847 7.097799 4.470502 7.467518 4.851844 7.744389 5.125222 4.705008 5.281936 4.855810 5.133164 3.137108 1.079288 5.893494 4.970300 7.219533 5.670385 7.718307 7.034250 7.588702 4.615225 5.173309 8.420575 7.653440 7.495399 7.657850 8.819645 4.886970 5.856806 5.156142 4.167131 0.000000 4.772837 4.879419 6.558635 6.642274 2.694228 5.118813 4.074071 5.334264 5.705209 7.663185 5.712672 7.435790 4.431969 8.082982 3.780023 4.288404 2.881700 3.520277 2.696736 5.751453 4.252642 2.154317 1.082738 3.401997 2.150709 3.878507 3.390041 8.536118 5.475057 6.782799 8.404061 7.096911 7.395625 8.395519 9.015852 5.139602 2.923171 3.960922 6.688913 3.923838 0.000000 6.783633 4.888246 8.748498 8.612976 2.558870 8.568113 7.903346 8.935062 8.062331 9.332041 8.764185 8.854673 6.536498 9.232209 5.752697 6.124718 4.380495 4.869967 3.814566 9.137321 8.160481 2.139622 3.394492 1.082798 3.873304 2.159426 3.393318 10.401382 8.600039 9.825826 9.711763 8.032858 8.229073 9.729798 9.869888 6.992503 4.031027 4.912526 9.823648 7.988592 4.284990 0.000000 6.362182 2.863824 8.903426 8.736849 4.579438 7.108848 5.868053 7.230837 7.924226 10.017275 7.705888 9.659471 6.745279 10.524409 5.868143 6.754322 4.933986 5.962429 4.980526 7.803335 5.990609 3.392162 2.151366 3.872991 1.082328 3.400118 2.149251 10.850918 7.244722 8.736173 10.554765 9.328505 9.841768 10.862751 11.437045 7.613679 4.496828 6.318201 8.823059 5.355865 2.481994 4.955627 0.000000 7.998154 2.864671 10.636613 10.332107 4.514179 9.900194 8.972956 10.192732 9.775677 11.362250 10.191402 10.807673 8.297490 11.447888 7.312657 8.061503 5.950991 6.860789 5.678903 10.562980 9.197157 3.393571 3.878033 2.153289 3.400230 1.082283 2.149398 12.389299 9.836788 11.278617 11.641207 10.076948 10.499426 11.940553 12.139292 8.984208 5.299821 6.967298 11.398252 8.789508 4.960765 2.499026 4.289671 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3129254 0.0824406 0.0773194 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.13D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 721 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94355368237 -2044.94355368243 -0.000000000060 -2044.94355368 2 2.038245517406e+03 -1.033296335494e+04 3.487318329484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1656.200S Mon Jul 5 16:44:59 2021 GINC-CIBELES2-327 PAULAPLA 05-Jul-2021 0 Wavefunction difenoconazole_RR CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9435537 RMSD=2.358e-09 Dipole=1.5367611,-1.4497499,0.273105 Quadrupole=9.5531974,-2.6241626,-6.9290348,-4.4570069,-0.9954818,-6.0910825 PG=C01 [X(C19H17Cl2N3O3)] 0 0.9951149007 -0.7025958473 -2.6096467126 0 -7.0813966951 0.6562361706 -1.077646591 0 4.0335990753 -0.129221838 0.7798798394 0 3.7501395283 -0.9107128779 -1.3260174837 0 -2.1224651307 -1.436883509 1.3563539516 0 2.546527514 2.2861168265 0.0177844723 0 1.2700782096 2.7130982129 -0.1774699279 0 2.071379329 3.4770621791 1.7980358807 0 3.1613365304 -0.0771912412 -0.3502327707 0 4.8962682243 -1.2839646764 0.6551974324 0 3.1759437807 1.3580193734 -0.9024117073 0 4.3471903528 -1.9808477737 -0.5962208246 0 1.7488984071 -0.5192700253 0.0540819304 0 4.8623485041 -2.1162513971 1.9236016574 0 0.7263992616 -0.7737513276 -0.8705510253 0 1.411430313 -0.5771638823 1.4096901044 0 -0.5662957964 -1.0831021697 -0.4641219928 0 0.12325511 -0.8670289854 1.8405643583 0 -0.8656390319 -1.1120176883 0.8956555647 0 2.9982458387 2.7455505367 1.2065025601 0 1.0372334646 3.4246957987 0.912296289 0 -3.2421080945 -0.9182522557 0.7324493444 0 -3.2846054257 0.3818284718 0.2290726556 0 -4.3707230545 -1.7323101215 0.6917451199 0 -4.4651647007 0.8628236802 -0.3301749237 0 -5.5538236675 -1.2488888406 0.1408140173 0 -5.5907984332 0.0451925927 -0.3701079481 0 5.9093636632 -0.9122399 0.4669504616 0 2.6319950772 1.4018945383 -1.8424595251 0 4.2156730177 1.6421331004 -1.0654548729 0 5.1145458202 -2.4327919451 -1.223168779 0 3.5933767628 -2.7337416663 -0.3323896538 0 3.8492118156 -2.4751190319 2.1191339266 0 5.1943964114 -1.5247646352 2.779099936 0 5.5279703469 -2.9793181729 1.8270401759 0 2.1824745614 -0.3613508027 2.1358095687 0 -1.3345662207 -1.2786700554 -1.1994550535 0 -0.1287772338 -0.8909790673 2.8929261234 0 3.9801556823 2.5093979825 1.5839911273 0 0.095406013 3.927329355 1.0709909762 0 -2.4047539799 1.0116285182 0.2682511733 0 -4.3116943453 -2.7355910392 1.0947271648 0 -4.5109630376 1.8690346575 -0.7262499746 0 -6.437278815 -1.8729395723 0.1033372414 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF5/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RR CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2762.5096557754 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537014114 0.000000 8.332076 0.000000 4.588032 11.296481 0.000000 3.046502 10.947109 2.264041 0.000000 5.097808 5.907327 6.319765 6.477612 0.000000 4.271145 9.826159 2.937011 3.670723 6.119803 0.000000 4.202149 8.648013 4.078278 4.538929 5.575331 1.360059 0.000000 6.168918 9.999996 4.229921 5.641854 6.475359 2.193949 2.264586 0.000000 3.191958 10.294689 1.428532 1.411950 5.716621 2.469545 3.375266 4.293691 0.000000 5.120175 12.256899 1.446781 2.319082 7.055326 4.321233 5.460687 5.652739 2.340338 0.000000 3.452072 10.282813 2.403656 2.378295 6.402081 1.450617 2.448286 3.605943 1.537838 3.516496 0.000000 4.113906 11.738764 2.328199 1.426275 6.779741 4.671871 5.628241 6.379699 2.256251 1.534008 3.551564 0.000000 2.774392 8.979796 2.428740 2.462289 4.186333 2.916800 3.275834 4.372189 1.534238 3.294243 2.544711 3.051266 0.000000 6.124072 12.623281 2.437870 3.640104 7.040663 5.326914 6.375071 6.252234 3.495931 1.517465 4.785485 2.575505 3.967244 0.000000 1.761171 7.940367 3.751921 3.060917 3.676259 3.669441 3.596397 5.196128 2.585507 4.469456 3.247419 3.826548 1.401860 5.168721 0.000000 4.042786 8.935112 2.733694 3.614542 3.637359 3.379974 3.655801 4.125905 2.531694 3.634958 3.493459 3.822655 1.398181 3.813362 2.389019 0.000000 2.680684 6.771134 4.859677 4.405019 2.420941 4.612325 4.226769 5.733218 3.862651 5.579680 4.489491 4.996573 2.438558 6.019867 1.389944 2.771019 0.000000 4.537792 7.921067 4.118276 4.814918 2.366950 4.374598 4.266729 4.761105 3.827973 4.935644 4.668369 5.002014 2.440322 4.901679 2.778962 1.388910 2.415315 0.000000 3.989634 6.756944 4.998182 5.126575 1.377459 4.894983 4.510476 5.522682 4.340465 5.769485 5.066411 5.491280 2.809876 5.905506 2.401769 2.394858 1.392637 1.389526 0.000000 5.519533 10.544276 3.085171 4.510794 6.613387 1.352102 2.214271 1.320645 3.227676 4.488142 2.530679 5.235294 3.680760 5.256066 4.675567 3.687777 5.491405 4.660294 5.468735 0.000000 5.425900 8.805475 4.650384 5.582623 5.815139 2.091526 1.322187 1.362620 4.285908 6.093417 3.484020 6.515469 4.098520 6.808549 4.571884 4.049976 4.978562 4.485080 4.919651 2.096036 0.000000 5.400942 4.527206 7.318520 7.288955 1.382691 6.654850 5.862976 6.977637 6.548564 8.146955 7.003254 7.777655 5.052674 8.278663 4.282469 4.714914 2.935801 3.543475 2.389934 7.251910 6.099697 0.000000 5.248839 4.024728 7.356676 7.319604 2.434963 6.137839 5.132761 6.381903 6.488179 8.359614 6.631131 8.031666 5.116518 8.688193 4.316561 4.936221 3.164767 3.971154 2.920155 6.783566 5.329552 1.394777 0.000000 6.383707 4.022891 8.556301 8.408020 2.362974 8.028097 7.234351 8.358356 7.781842 9.277903 8.309251 8.816045 6.271192 9.322794 5.416665 5.939958 4.028792 4.718510 3.565383 8.638166 7.475918 1.392163 2.421425 0.000000 6.120554 2.728747 8.628173 8.463354 3.690701 7.163146 6.028254 7.354586 7.684240 9.654848 7.678490 9.263630 6.377493 10.047731 5.470166 6.295638 4.359558 5.362658 4.284769 7.849110 6.195426 2.407752 1.392061 2.790692 0.000000 7.124048 2.729034 9.673714 9.424950 3.645148 8.838953 7.897106 9.122758 8.807271 10.462803 9.170231 9.955353 7.339592 10.603174 6.378857 7.111682 5.026815 5.938366 4.750536 9.498902 8.116626 2.409021 2.795779 1.391743 2.422053 0.000000 6.996354 1.759508 9.694427 9.438254 4.148079 8.449158 7.363862 8.671075 8.753013 10.620569 8.880463 10.144929 7.373582 10.917931 6.389687 7.251635 5.150487 6.194322 5.026771 9.140531 7.549597 2.767708 2.406422 2.403254 1.391821 1.391781 0.000000 5.801659 13.175954 2.056583 2.806597 8.097936 4.662607 5.922949 5.980626 2.986092 1.095435 3.807993 2.170862 4.199328 2.160490 5.354550 4.607867 6.544483 5.947093 6.791492 4.732967 6.537966 9.155324 9.287641 10.315194 10.555430 11.472766 11.570267 0.000000 2.774317 9.771946 3.344469 2.620136 6.394995 2.061471 2.519179 4.227744 2.166711 4.310344 1.086966 3.992236 2.840353 5.615607 3.051121 3.997865 4.278328 5.000645 5.103966 3.351973 3.771428 6.820434 6.351216 8.079820 7.276488 8.829930 8.463025 4.629226 0.000000 4.272502 11.340014 2.564393 2.607995 7.451006 2.091451 3.257608 4.020515 2.139917 3.462066 1.090110 3.655608 3.465545 4.845421 4.248472 4.349184 5.536762 5.611482 6.103362 2.803828 4.146264 8.087430 7.714813 9.391529 8.746708 10.259442 9.959950 3.426613 1.780305 0.000000 4.678206 12.581903 3.238377 2.046682 7.747264 5.513872 6.507965 7.301706 3.182122 2.212625 4.269814 1.089106 4.076827 3.172691 4.704528 4.907990 5.888105 6.062265 6.480469 6.098956 7.449487 8.715041 8.976460 9.701953 10.170023 10.820175 11.021457 2.408385 4.609924 4.175866 0.000000 4.007795 11.224890 2.866088 2.082139 6.099553 5.139795 5.923663 6.740124 2.691512 2.185110 4.152311 1.097584 2.907808 2.661030 3.514362 3.527968 4.477146 4.499788 4.901113 5.722326 6.783028 7.152184 7.571569 8.091885 8.824703 9.279008 9.595466 3.052967 4.506446 4.480281 1.788299 0.000000 5.800782 11.811139 2.707551 3.785003 6.109066 5.364888 6.232489 6.220310 3.510128 2.158306 4.927066 2.804539 3.535690 1.092458 4.645947 3.169909 5.301663 4.067715 5.058138 5.367721 6.646164 7.391451 7.913648 8.375950 9.288155 9.686819 10.082762 3.068636 5.675128 5.218013 3.574052 2.478367 0.000000 6.881026 13.050914 2.700346 4.394875 7.454421 5.399897 6.488533 5.977792 4.002690 2.158200 5.092948 3.509781 4.506462 1.091783 5.817815 4.133287 6.625642 5.199033 6.359383 5.052893 6.727861 8.702370 9.057108 9.792427 10.424744 11.070722 11.344721 2.496478 6.040699 5.076194 4.104759 3.702196 1.774331 0.000000 6.739023 13.440632 3.384190 4.169123 7.818556 6.315632 7.385886 7.323504 4.331722 2.155571 5.638655 2.874609 4.845266 1.094194 5.932673 4.784394 6.781234 5.802835 6.725513 6.289570 7.874952 9.075263 9.566206 10.041317 10.921464 11.342130 11.730394 2.503621 6.406787 5.607715 3.126241 2.909656 1.777010 1.770146 0.000000 4.903634 9.858047 2.306316 3.839742 4.505200 3.409934 3.954234 3.854847 2.686880 3.226159 3.629601 3.843534 2.132256 3.210363 3.365774 1.080895 3.851793 2.140856 3.375275 3.343939 4.140376 5.630778 5.837544 6.849033 7.195192 8.038535 8.177327 4.120470 4.374669 4.289049 4.916365 3.702822 2.691897 3.292268 4.259276 0.000000 2.783508 6.065044 5.835769 5.099573 2.679174 5.408536 4.874714 6.572854 4.730525 6.501005 5.233074 5.756675 3.414059 6.989762 2.147254 3.852304 1.081296 3.396529 2.153405 6.384062 5.675084 2.738772 2.932678 3.605645 3.891310 4.427114 4.533866 7.442157 4.830372 6.273293 6.551611 5.210917 6.270253 7.649628 7.690662 4.933056 0.000000 5.619335 8.154645 4.729758 5.731132 2.575628 5.051498 4.936953 5.011912 4.690968 5.514794 5.512147 5.778949 3.423868 5.229935 3.861195 2.161182 3.390886 1.082386 2.140307 5.083960 4.889532 3.789622 4.321505 4.852540 5.680533 6.093714 6.430978 6.507300 5.941634 6.399975 6.841919 5.258599 4.351167 5.361979 6.123403 2.489100 4.283902 0.000000 6.067452 11.527205 2.758943 4.496467 7.270965 2.134982 3.238635 2.150725 3.331986 4.011424 2.855631 5.005032 4.061030 4.721253 5.233620 4.019402 6.145815 5.132423 6.088529 1.078152 3.154320 8.039590 7.690196 9.408792 8.814685 10.349118 10.074422 4.083776 3.845083 2.797710 5.795880 5.595769 5.014871 4.379170 5.707960 3.431816 7.095301 5.491740 0.000000 5.982707 8.174545 5.661247 6.519922 5.811640 3.132223 2.100682 2.153092 5.239847 7.097799 4.470502 7.467518 4.851844 7.744389 5.125222 4.705008 5.281936 4.855810 5.133164 3.137108 1.079288 5.893494 4.970300 7.219533 5.670385 7.718307 7.034250 7.588702 4.615225 5.173309 8.420575 7.653440 7.495399 7.657850 8.819645 4.886970 5.856806 5.156142 4.167131 0.000000 4.772837 4.879419 6.558635 6.642274 2.694228 5.118813 4.074071 5.334264 5.705209 7.663185 5.712672 7.435790 4.431969 8.082982 3.780023 4.288404 2.881700 3.520277 2.696736 5.751453 4.252642 2.154317 1.082738 3.401997 2.150709 3.878507 3.390041 8.536118 5.475057 6.782799 8.404061 7.096911 7.395625 8.395519 9.015852 5.139602 2.923171 3.960922 6.688913 3.923838 0.000000 6.783633 4.888246 8.748498 8.612976 2.558870 8.568113 7.903346 8.935062 8.062331 9.332041 8.764185 8.854673 6.536498 9.232209 5.752697 6.124718 4.380495 4.869967 3.814566 9.137321 8.160481 2.139622 3.394492 1.082798 3.873304 2.159426 3.393318 10.401382 8.600039 9.825826 9.711763 8.032858 8.229073 9.729798 9.869888 6.992503 4.031027 4.912526 9.823648 7.988592 4.284990 0.000000 6.362182 2.863824 8.903426 8.736849 4.579438 7.108848 5.868053 7.230837 7.924226 10.017275 7.705888 9.659471 6.745279 10.524409 5.868143 6.754322 4.933986 5.962429 4.980526 7.803335 5.990609 3.392162 2.151366 3.872991 1.082328 3.400118 2.149251 10.850918 7.244722 8.736173 10.554765 9.328505 9.841768 10.862751 11.437045 7.613679 4.496828 6.318201 8.823059 5.355865 2.481994 4.955627 0.000000 7.998154 2.864671 10.636613 10.332107 4.514179 9.900194 8.972956 10.192732 9.775677 11.362250 10.191402 10.807673 8.297490 11.447888 7.312657 8.061503 5.950991 6.860789 5.678903 10.562980 9.197157 3.393571 3.878033 2.153289 3.400230 1.082283 2.149398 12.389299 9.836788 11.278617 11.641207 10.076948 10.499426 11.940553 12.139292 8.984208 5.299821 6.967298 11.398252 8.789508 4.960765 2.499026 4.289671 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3129254 0.0824406 0.0773194 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.13D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 721 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94355368238 -2044.94355368 1 2.038245517711e+03 -1.033296335514e+04 3.487318329386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5463 272.71 0.0108 0.000 101 109 0.10519 103 107 -0.11401 104 107 0.11058 105 106 0.67185 -2044.77647855 2 Singlet-A 4.8117 257.67 0.2908 0.000 104 106 -0.10038 105 107 0.68374 3 Singlet-A 4.9210 251.95 0.0263 0.000 101 107 0.17472 101 109 -0.11626 103 106 -0.10932 103 109 -0.11369 104 106 -0.19388 104 107 0.18919 105 108 0.57602 4 Singlet-A 5.2046 238.22 0.0484 0.000 103 106 0.19596 103 107 0.15077 104 106 0.48343 104 107 -0.18852 105 106 0.10092 105 108 0.32925 105 109 -0.14157 5 Singlet-A 5.3619 231.23 0.0405 0.000 103 107 0.24126 104 106 0.13751 104 107 0.16921 105 109 0.59522 6 Singlet-A 5.4583 227.15 0.0255 0.000 103 106 -0.13820 103 107 -0.13166 103 108 -0.16251 104 106 0.35550 104 107 0.40875 104 108 -0.27070 105 106 -0.11570 105 109 -0.12396 7 Singlet-A 5.5717 222.53 0.0371 0.000 102 106 0.50881 102 108 0.14335 103 106 0.32911 104 108 -0.24739 8 Singlet-A 5.6198 220.62 0.0451 0.000 101 106 0.10209 102 106 0.37046 102 107 -0.23670 103 106 -0.28197 103 107 0.19850 103 108 0.11514 104 107 0.15912 104 108 0.23740 105 109 -0.13486 105 110 0.13397 9 Singlet-A 5.6362 219.98 0.0079 0.000 102 107 -0.17260 103 106 0.11183 105 110 -0.14006 105 111 0.30648 105 112 0.52919 105 115 -0.13138 10 Singlet-A 5.6421 219.75 0.0356 0.000 102 106 0.19051 102 107 0.47625 102 109 0.11136 103 106 -0.29464 104 106 0.10584 104 107 -0.14917 104 108 -0.14963 105 111 0.11589 105 112 0.17971 PT73472.100S Mon Jul 5 18:01:35 2021 GINC-CIBELES2-327 PAULAPLA 05-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9435537 RMSD=4.646e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.9951149007 -0.7025958473 -2.6096467126 0 -7.0813966951 0.6562361706 -1.077646591 0 4.0335990753 -0.129221838 0.7798798394 0 3.7501395283 -0.9107128779 -1.3260174837 0 -2.1224651307 -1.436883509 1.3563539516 0 2.546527514 2.2861168265 0.0177844723 0 1.2700782096 2.7130982129 -0.1774699279 0 2.071379329 3.4770621791 1.7980358807 0 3.1613365304 -0.0771912412 -0.3502327707 0 4.8962682243 -1.2839646764 0.6551974324 0 3.1759437807 1.3580193734 -0.9024117073 0 4.3471903528 -1.9808477737 -0.5962208246 0 1.7488984071 -0.5192700253 0.0540819304 0 4.8623485041 -2.1162513971 1.9236016574 0 0.7263992616 -0.7737513276 -0.8705510253 0 1.411430313 -0.5771638823 1.4096901044 0 -0.5662957964 -1.0831021697 -0.4641219928 0 0.12325511 -0.8670289854 1.8405643583 0 -0.8656390319 -1.1120176883 0.8956555647 0 2.9982458387 2.7455505367 1.2065025601 0 1.0372334646 3.4246957987 0.912296289 0 -3.2421080945 -0.9182522557 0.7324493444 0 -3.2846054257 0.3818284718 0.2290726556 0 -4.3707230545 -1.7323101215 0.6917451199 0 -4.4651647007 0.8628236802 -0.3301749237 0 -5.5538236675 -1.2488888406 0.1408140173 0 -5.5907984332 0.0451925927 -0.3701079481 0 5.9093636632 -0.9122399 0.4669504616 0 2.6319950772 1.4018945383 -1.8424595251 0 4.2156730177 1.6421331004 -1.0654548729 0 5.1145458202 -2.4327919451 -1.223168779 0 3.5933767628 -2.7337416663 -0.3323896538 0 3.8492118156 -2.4751190319 2.1191339266 0 5.1943964114 -1.5247646352 2.779099936 0 5.5279703469 -2.9793181729 1.8270401759 0 2.1824745614 -0.3613508027 2.1358095687 0 -1.3345662207 -1.2786700554 -1.1994550535 0 -0.1287772338 -0.8909790673 2.8929261234 0 3.9801556823 2.5093979825 1.5839911273 0 0.095406013 3.927329355 1.0709909762 0 -2.4047539799 1.0116285182 0.2682511733 0 -4.3116943453 -2.7355910392 1.0947271648 0 -4.5109630376 1.8690346575 -0.7262499746 0 -6.437278815 -1.8729395723 0.1033372414 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF5/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2762.5096557754 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0537014114 0.000000 8.332076 0.000000 4.588032 11.296481 0.000000 3.046502 10.947109 2.264041 0.000000 5.097808 5.907327 6.319765 6.477612 0.000000 4.271145 9.826159 2.937011 3.670723 6.119803 0.000000 4.202149 8.648013 4.078278 4.538929 5.575331 1.360059 0.000000 6.168918 9.999996 4.229921 5.641854 6.475359 2.193949 2.264586 0.000000 3.191958 10.294689 1.428532 1.411950 5.716621 2.469545 3.375266 4.293691 0.000000 5.120175 12.256899 1.446781 2.319082 7.055326 4.321233 5.460687 5.652739 2.340338 0.000000 3.452072 10.282813 2.403656 2.378295 6.402081 1.450617 2.448286 3.605943 1.537838 3.516496 0.000000 4.113906 11.738764 2.328199 1.426275 6.779741 4.671871 5.628241 6.379699 2.256251 1.534008 3.551564 0.000000 2.774392 8.979796 2.428740 2.462289 4.186333 2.916800 3.275834 4.372189 1.534238 3.294243 2.544711 3.051266 0.000000 6.124072 12.623281 2.437870 3.640104 7.040663 5.326914 6.375071 6.252234 3.495931 1.517465 4.785485 2.575505 3.967244 0.000000 1.761171 7.940367 3.751921 3.060917 3.676259 3.669441 3.596397 5.196128 2.585507 4.469456 3.247419 3.826548 1.401860 5.168721 0.000000 4.042786 8.935112 2.733694 3.614542 3.637359 3.379974 3.655801 4.125905 2.531694 3.634958 3.493459 3.822655 1.398181 3.813362 2.389019 0.000000 2.680684 6.771134 4.859677 4.405019 2.420941 4.612325 4.226769 5.733218 3.862651 5.579680 4.489491 4.996573 2.438558 6.019867 1.389944 2.771019 0.000000 4.537792 7.921067 4.118276 4.814918 2.366950 4.374598 4.266729 4.761105 3.827973 4.935644 4.668369 5.002014 2.440322 4.901679 2.778962 1.388910 2.415315 0.000000 3.989634 6.756944 4.998182 5.126575 1.377459 4.894983 4.510476 5.522682 4.340465 5.769485 5.066411 5.491280 2.809876 5.905506 2.401769 2.394858 1.392637 1.389526 0.000000 5.519533 10.544276 3.085171 4.510794 6.613387 1.352102 2.214271 1.320645 3.227676 4.488142 2.530679 5.235294 3.680760 5.256066 4.675567 3.687777 5.491405 4.660294 5.468735 0.000000 5.425900 8.805475 4.650384 5.582623 5.815139 2.091526 1.322187 1.362620 4.285908 6.093417 3.484020 6.515469 4.098520 6.808549 4.571884 4.049976 4.978562 4.485080 4.919651 2.096036 0.000000 5.400942 4.527206 7.318520 7.288955 1.382691 6.654850 5.862976 6.977637 6.548564 8.146955 7.003254 7.777655 5.052674 8.278663 4.282469 4.714914 2.935801 3.543475 2.389934 7.251910 6.099697 0.000000 5.248839 4.024728 7.356676 7.319604 2.434963 6.137839 5.132761 6.381903 6.488179 8.359614 6.631131 8.031666 5.116518 8.688193 4.316561 4.936221 3.164767 3.971154 2.920155 6.783566 5.329552 1.394777 0.000000 6.383707 4.022891 8.556301 8.408020 2.362974 8.028097 7.234351 8.358356 7.781842 9.277903 8.309251 8.816045 6.271192 9.322794 5.416665 5.939958 4.028792 4.718510 3.565383 8.638166 7.475918 1.392163 2.421425 0.000000 6.120554 2.728747 8.628173 8.463354 3.690701 7.163146 6.028254 7.354586 7.684240 9.654848 7.678490 9.263630 6.377493 10.047731 5.470166 6.295638 4.359558 5.362658 4.284769 7.849110 6.195426 2.407752 1.392061 2.790692 0.000000 7.124048 2.729034 9.673714 9.424950 3.645148 8.838953 7.897106 9.122758 8.807271 10.462803 9.170231 9.955353 7.339592 10.603174 6.378857 7.111682 5.026815 5.938366 4.750536 9.498902 8.116626 2.409021 2.795779 1.391743 2.422053 0.000000 6.996354 1.759508 9.694427 9.438254 4.148079 8.449158 7.363862 8.671075 8.753013 10.620569 8.880463 10.144929 7.373582 10.917931 6.389687 7.251635 5.150487 6.194322 5.026771 9.140531 7.549597 2.767708 2.406422 2.403254 1.391821 1.391781 0.000000 5.801659 13.175954 2.056583 2.806597 8.097936 4.662607 5.922949 5.980626 2.986092 1.095435 3.807993 2.170862 4.199328 2.160490 5.354550 4.607867 6.544483 5.947093 6.791492 4.732967 6.537966 9.155324 9.287641 10.315194 10.555430 11.472766 11.570267 0.000000 2.774317 9.771946 3.344469 2.620136 6.394995 2.061471 2.519179 4.227744 2.166711 4.310344 1.086966 3.992236 2.840353 5.615607 3.051121 3.997865 4.278328 5.000645 5.103966 3.351973 3.771428 6.820434 6.351216 8.079820 7.276488 8.829930 8.463025 4.629226 0.000000 4.272502 11.340014 2.564393 2.607995 7.451006 2.091451 3.257608 4.020515 2.139917 3.462066 1.090110 3.655608 3.465545 4.845421 4.248472 4.349184 5.536762 5.611482 6.103362 2.803828 4.146264 8.087430 7.714813 9.391529 8.746708 10.259442 9.959950 3.426613 1.780305 0.000000 4.678206 12.581903 3.238377 2.046682 7.747264 5.513872 6.507965 7.301706 3.182122 2.212625 4.269814 1.089106 4.076827 3.172691 4.704528 4.907990 5.888105 6.062265 6.480469 6.098956 7.449487 8.715041 8.976460 9.701953 10.170023 10.820175 11.021457 2.408385 4.609924 4.175866 0.000000 4.007795 11.224890 2.866088 2.082139 6.099553 5.139795 5.923663 6.740124 2.691512 2.185110 4.152311 1.097584 2.907808 2.661030 3.514362 3.527968 4.477146 4.499788 4.901113 5.722326 6.783028 7.152184 7.571569 8.091885 8.824703 9.279008 9.595466 3.052967 4.506446 4.480281 1.788299 0.000000 5.800782 11.811139 2.707551 3.785003 6.109066 5.364888 6.232489 6.220310 3.510128 2.158306 4.927066 2.804539 3.535690 1.092458 4.645947 3.169909 5.301663 4.067715 5.058138 5.367721 6.646164 7.391451 7.913648 8.375950 9.288155 9.686819 10.082762 3.068636 5.675128 5.218013 3.574052 2.478367 0.000000 6.881026 13.050914 2.700346 4.394875 7.454421 5.399897 6.488533 5.977792 4.002690 2.158200 5.092948 3.509781 4.506462 1.091783 5.817815 4.133287 6.625642 5.199033 6.359383 5.052893 6.727861 8.702370 9.057108 9.792427 10.424744 11.070722 11.344721 2.496478 6.040699 5.076194 4.104759 3.702196 1.774331 0.000000 6.739023 13.440632 3.384190 4.169123 7.818556 6.315632 7.385886 7.323504 4.331722 2.155571 5.638655 2.874609 4.845266 1.094194 5.932673 4.784394 6.781234 5.802835 6.725513 6.289570 7.874952 9.075263 9.566206 10.041317 10.921464 11.342130 11.730394 2.503621 6.406787 5.607715 3.126241 2.909656 1.777010 1.770146 0.000000 4.903634 9.858047 2.306316 3.839742 4.505200 3.409934 3.954234 3.854847 2.686880 3.226159 3.629601 3.843534 2.132256 3.210363 3.365774 1.080895 3.851793 2.140856 3.375275 3.343939 4.140376 5.630778 5.837544 6.849033 7.195192 8.038535 8.177327 4.120470 4.374669 4.289049 4.916365 3.702822 2.691897 3.292268 4.259276 0.000000 2.783508 6.065044 5.835769 5.099573 2.679174 5.408536 4.874714 6.572854 4.730525 6.501005 5.233074 5.756675 3.414059 6.989762 2.147254 3.852304 1.081296 3.396529 2.153405 6.384062 5.675084 2.738772 2.932678 3.605645 3.891310 4.427114 4.533866 7.442157 4.830372 6.273293 6.551611 5.210917 6.270253 7.649628 7.690662 4.933056 0.000000 5.619335 8.154645 4.729758 5.731132 2.575628 5.051498 4.936953 5.011912 4.690968 5.514794 5.512147 5.778949 3.423868 5.229935 3.861195 2.161182 3.390886 1.082386 2.140307 5.083960 4.889532 3.789622 4.321505 4.852540 5.680533 6.093714 6.430978 6.507300 5.941634 6.399975 6.841919 5.258599 4.351167 5.361979 6.123403 2.489100 4.283902 0.000000 6.067452 11.527205 2.758943 4.496467 7.270965 2.134982 3.238635 2.150725 3.331986 4.011424 2.855631 5.005032 4.061030 4.721253 5.233620 4.019402 6.145815 5.132423 6.088529 1.078152 3.154320 8.039590 7.690196 9.408792 8.814685 10.349118 10.074422 4.083776 3.845083 2.797710 5.795880 5.595769 5.014871 4.379170 5.707960 3.431816 7.095301 5.491740 0.000000 5.982707 8.174545 5.661247 6.519922 5.811640 3.132223 2.100682 2.153092 5.239847 7.097799 4.470502 7.467518 4.851844 7.744389 5.125222 4.705008 5.281936 4.855810 5.133164 3.137108 1.079288 5.893494 4.970300 7.219533 5.670385 7.718307 7.034250 7.588702 4.615225 5.173309 8.420575 7.653440 7.495399 7.657850 8.819645 4.886970 5.856806 5.156142 4.167131 0.000000 4.772837 4.879419 6.558635 6.642274 2.694228 5.118813 4.074071 5.334264 5.705209 7.663185 5.712672 7.435790 4.431969 8.082982 3.780023 4.288404 2.881700 3.520277 2.696736 5.751453 4.252642 2.154317 1.082738 3.401997 2.150709 3.878507 3.390041 8.536118 5.475057 6.782799 8.404061 7.096911 7.395625 8.395519 9.015852 5.139602 2.923171 3.960922 6.688913 3.923838 0.000000 6.783633 4.888246 8.748498 8.612976 2.558870 8.568113 7.903346 8.935062 8.062331 9.332041 8.764185 8.854673 6.536498 9.232209 5.752697 6.124718 4.380495 4.869967 3.814566 9.137321 8.160481 2.139622 3.394492 1.082798 3.873304 2.159426 3.393318 10.401382 8.600039 9.825826 9.711763 8.032858 8.229073 9.729798 9.869888 6.992503 4.031027 4.912526 9.823648 7.988592 4.284990 0.000000 6.362182 2.863824 8.903426 8.736849 4.579438 7.108848 5.868053 7.230837 7.924226 10.017275 7.705888 9.659471 6.745279 10.524409 5.868143 6.754322 4.933986 5.962429 4.980526 7.803335 5.990609 3.392162 2.151366 3.872991 1.082328 3.400118 2.149251 10.850918 7.244722 8.736173 10.554765 9.328505 9.841768 10.862751 11.437045 7.613679 4.496828 6.318201 8.823059 5.355865 2.481994 4.955627 0.000000 7.998154 2.864671 10.636613 10.332107 4.514179 9.900194 8.972956 10.192732 9.775677 11.362250 10.191402 10.807673 8.297490 11.447888 7.312657 8.061503 5.950991 6.860789 5.678903 10.562980 9.197157 3.393571 3.878033 2.153289 3.400230 1.082283 2.149398 12.389299 9.836788 11.278617 11.641207 10.076948 10.499426 11.940553 12.139292 8.984208 5.299821 6.967298 11.398252 8.789508 4.960765 2.499026 4.289671 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3129254 0.0824406 0.0773194 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1222 RedAO= T EigKep= 1.11D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 8.47D-07 NBFU= 1216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1343 1341 1341 1341 1343 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94831332829 -2045.03345631652 -0.085142988228 -2045.03318269070 0.000273625819 -2045.03404145258 -0.000858761878 -2045.03408965870 -0.000048206121 -2045.03410473543 -0.000015076727 -2045.03410629536 -0.000001559927 -2045.03410639229 -0.000000096932 -2045.03410640814 -0.000000015847 -2045.03410640943 -0.000000001290 -2045.03410640984 -0.000000000418 -2045.03410640943 0.000000000415 -2045.03410641 12 2.037830719341e+03 -1.033311724969e+04 3.487796469575e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT60616.100S Mon Jul 5 19:04:45 2021 GINC-CIBELES2-327 PAULAPLA 05-Jul-2021 0 Single Point difenoconazole_RR CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0341064 RMSD=5.847e-09 Dipole=1.5192073,-1.4238863,0.2801131 Quadrupole=9.042688,-2.492873,-6.549815,-4.1453178,-1.1871327,-5.9485107 PG=C01 [X(C19H17Cl2N3O3)] 0 0.9951149007 -0.7025958473 -2.6096467126 0 -7.0813966951 0.6562361706 -1.077646591 0 4.0335990753 -0.129221838 0.7798798394 0 3.7501395283 -0.9107128779 -1.3260174837 0 -2.1224651307 -1.436883509 1.3563539516 0 2.546527514 2.2861168265 0.0177844723 0 1.2700782096 2.7130982129 -0.1774699279 0 2.071379329 3.4770621791 1.7980358807 0 3.1613365304 -0.0771912412 -0.3502327707 0 4.8962682243 -1.2839646764 0.6551974324 0 3.1759437807 1.3580193734 -0.9024117073 0 4.3471903528 -1.9808477737 -0.5962208246 0 1.7488984071 -0.5192700253 0.0540819304 0 4.8623485041 -2.1162513971 1.9236016574 0 0.7263992616 -0.7737513276 -0.8705510253 0 1.411430313 -0.5771638823 1.4096901044 0 -0.5662957964 -1.0831021697 -0.4641219928 0 0.12325511 -0.8670289854 1.8405643583 0 -0.8656390319 -1.1120176883 0.8956555647 0 2.9982458387 2.7455505367 1.2065025601 0 1.0372334646 3.4246957987 0.912296289 0 -3.2421080945 -0.9182522557 0.7324493444 0 -3.2846054257 0.3818284718 0.2290726556 0 -4.3707230545 -1.7323101215 0.6917451199 0 -4.4651647007 0.8628236802 -0.3301749237 0 -5.5538236675 -1.2488888406 0.1408140173 0 -5.5907984332 0.0451925927 -0.3701079481 0 5.9093636632 -0.9122399 0.4669504616 0 2.6319950772 1.4018945383 -1.8424595251 0 4.2156730177 1.6421331004 -1.0654548729 0 5.1145458202 -2.4327919451 -1.223168779 0 3.5933767628 -2.7337416663 -0.3323896538 0 3.8492118156 -2.4751190319 2.1191339266 0 5.1943964114 -1.5247646352 2.779099936 0 5.5279703469 -2.9793181729 1.8270401759 0 2.1824745614 -0.3613508027 2.1358095687 0 -1.3345662207 -1.2786700554 -1.1994550535 0 -0.1287772338 -0.8909790673 2.8929261234 0 3.9801556823 2.5093979825 1.5839911273 0 0.095406013 3.927329355 1.0709909762 0 -2.4047539799 1.0116285182 0.2682511733 0 -4.3116943453 -2.7355910392 1.0947271648 0 -4.5109630376 1.8690346575 -0.7262499746 0 -6.437278815 -1.8729395723 0.1033372414